Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4QX : Summary

Code

4QX

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H15 Cl N6 O

Formal charge

0

Molecular weight

294.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
SMILES CACTVS 3.385 CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)

IUPAC InChI key

WQFRHSPASBOZIT-UHFFFAOYSA-N
4QX

wwPDB Information

Atom count

35 (20 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