ISDA: 9S33

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FIA

IUPAC Name: 2-{[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-hydroxyacetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cnnc2-c2c[nH]c3ccccc23)cc1

InChI: InChI=1S/C16H12N4/c1-2-6-12(7-3-1)20-11-18-19-16(20)14-10-17-15-9-5-4-8-13(14)15/h1-11,17H

InChI Key: FWLLBZUJDRUSKF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H14 F N5 O2 S

Molecular weight: 383.399

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-hydroxyacetamide
OpenEye OEToolkits	2.0.6	2-[[4-(4-fluorophenyl)-5-(1~{H}-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-~{N}-oxidanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CSc3nnc(c2c1c(cccc1)nc2)n3c4ccc(cc4)F)NO
InChI	InChI	1.03	InChI=1S/C18H14FN5O2S/c19-11-5-7-12(8-6-11)24-17(21-22-18(24)27-10-16(25)23-26)14-9-20-15-4-2-1-3-13(14)15/h1-9,20,26H,10H2,(H,23,25)
InChIKey	InChI	1.03	MERURASHTKLQBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)CSc1nnc(n1c2ccc(F)cc2)c3c[nH]c4ccccc34
SMILES	CACTVS	3.385	ONC(=O)CSc1nnc(n1c2ccc(F)cc2)c3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(c[nH]2)c3nnc(n3c4ccc(cc4)F)SCC(=O)NO
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(c[nH]2)c3nnc(n3c4ccc(cc4)F)SCC(=O)NO

Chemical Database Mapping

Database	Reference ID
PubChem	135731941