ISDA: 9XZB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XM3

IUPAC Name: N-(3-{(1R)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(CSc2nnc[nH]2)c1)c1ccccc1

InChI: InChI=1S/C16H14N4OS/c21-15(13-6-2-1-3-7-13)19-14-8-4-5-12(9-14)10-22-16-17-11-18-20-16/h1-9,11H,10H2,(H,19,21)(H,17,18,20)

InChI Key: OLHSIYROOWQREA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H18 N4 O S

Molecular weight: 338.427

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-{(1R)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)benzamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChI	InChI	1.06	InChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)/t13-/m0/s1
InChIKey	InChI	1.06	BTJHNHKMMJBRLF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3ccccc3)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2ccccc2)Sc3nncn3C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2ccccc2)Sc3nncn3C

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5564717
PubChem	94483278