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T1B : Summary
Code ![](/pdbe/static/images/help.png)
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T1B
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H13 N5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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227.265 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCc1ccc2[nH]c(nc2c1)c3cnnn3C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1ccc2c(c1)nc([nH]2)c3cnnn3C |
Canonical SMILES
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CACTVS |
3.385 |
CCc1ccc2[nH]c(nc2c1)c3cnnn3C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1ccc2c(c1)nc([nH]2)c3cnnn3C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H13N5/c1-3-8-4-5-9-10(6-8)15-12(14-9)11-7-13-16-17(11)2/h4-7H,3H2,1-2H3,(H,14,15) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ODOFHRIEFOAOCH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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30 (17 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-12-10
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Last modified at ![](/pdbe/static/images/help.png)
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2021-10-15
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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