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4QZ : Summary

Code

4QZ

One-letter code

X

Molecule name

3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits 1.9.2 3-azanyl-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1,2,4-triazole-1-carboxamide

Formula

C17 H17 Cl N6 O

Formal charge

0

Molecular weight

356.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
SMILES CACTVS 3.385 C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1

IUPAC InChI key

ZLOKMYYNNUNJBU-NSHDSACASA-N
4QZ

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-13

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned