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Summary Geometry Related PDB entries

4QX

Summary

Name:	3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
Formula:	C12 H15 Cl N6 O
Formal charge:	0
Formula weight:	294.74 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	WQFRHSPASBOZIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
SMILES	CACTVS	3.385	CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl

222415

PDB entries from 2024-07-10

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