Chemical Components in the PDB

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7T0 : Summary

Code

7T0

One-letter code

X

Molecule name

1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole

Synonyms

1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole

Formula

C9 H4 Cl2 F3 N3

Formal charge

0

Molecular weight

282.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1n2ccnn2)Cl)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.385 FC(F)(F)c1c(Cl)ccc(n2ccnn2)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1n2ccnn2)Cl)C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H

IUPAC InChI key

XVFXHCLMGYJAQI-UHFFFAOYSA-N
7T0

wwPDB Information

Atom count

21 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-25

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned