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Summary Geometry Related PDB entries

N0O

Summary

Name:	(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
Formula:	C17 H13 Cl N4 O2
Formal charge:	0
Formula weight:	340.764 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.7	(3~{S})-5-chloranyl-~{N}-(4-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1
InChI	InChI	1.06	InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1
InChIKey	InChI	1.06	MRZHVMLGHCTVMT-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)Cl

219869

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