Compound C13H11FN4O2S

2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile

CAS: 77952-80-8

Molecular Formula	`C13H11FN4O2S`
Molecular Weight	306.32 g/mol
LogP	2.9
Topological Polar Surface Area	113.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	306.0587
Heavy Atoms	21
Complexity	416.0

Chemical Identifiers

CAS Number	77952-80-8
SMILES	`CC1=NC(=C(N1CC2=CC=C(C=C2)F)SCC#N)[N+](=O)[O-]`
InChIKey	`DGXCSLWXSPNDIJ-UHFFFAOYSA-N`

📖 Product Overview

Compound C13H11FN4O2S (CAS: 77952-80-8) is a chemical compound with molecular formula C13H11FN4O2S and molecular weight 306.32 g/mol. Its IUPAC systematic name is 2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile. LogP 2.9 Topological Polar Surface Area 113.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6 Rotatable Bonds 4 Exact Mass 306.0587 Heavy Atoms 21 Complexity 416.0 InChI Key: DGXCSLWXSPNDIJ-UHFFFAOYSA-N. SMILES: CC1=NC(=C(N1CC2=CC=C(C=C2)F)SCC#N)[N+](=O)[O-].

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