ISDA: 9QS8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JAC

IUPAC Name: 2-methyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-1,3-thiazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1nnn[nH]1)c1cncs1

InChI: InChI=1S/C5H4N6OS/c12-4(3-1-6-2-13-3)7-5-8-10-11-9-5/h1-2H,(H2,7,8,9,10,11,12)

InChI Key: OMQANRJKSKATBM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H8 N6 O S

Molecular weight: 224.243

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H8N6OS/c1-4-8-3-5(15-4)6(14)9-7-10-11-12-13(7)2/h3H,1-2H3,(H,9,10,12,14)
InChIKey	InChI	1.06	AGESYAOZXYXTGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nnnc1NC(=O)c2sc(C)nc2
SMILES	CACTVS	3.385	Cn1nnnc1NC(=O)c2sc(C)nc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ncc(s1)C(=O)Nc2nnnn2C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ncc(s1)C(=O)Nc2nnnn2C

Chemical Database Mapping

Database	Reference ID
PubChem	139019274