ISDA: 5MUT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HYT

IUPAC Name: 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(-c2ccccc2)cc1)c1cn[nH]n1

InChI: InChI=1S/C15H12N4O/c20-15(14-10-16-19-18-14)17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,20)(H,16,18,19)

InChI Key: CIQATWNTVRDENP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H10 F4 N4 O2

Molecular weight: 366.270

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)
InChIKey	InChI	1.03	NRGHNOMCGATBLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
SMILES	CACTVS	3.385	Cn1nc(O)c(n1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F
SMILES	OpenEye OEToolkits	2.0.6	Cn1nc(c(n1)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F

Chemical Database Mapping

Database	Reference ID
PubChem	124220265
ZINC	ZINC000584905772