2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

C9H4BrFN4S — CID 107536848

IUPAC2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)c(F)c1Br
InChIInChI=1S/C9H4BrFN4S/c10-7-5(3-12)1-2-6(8(7)11)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyHANZVFZDBDUAMO-UHFFFAOYSA-N
MW299.13 g/mol
LogP2.73
Rot. Bonds2

About 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 107536848) has the molecular formula C9H4BrFN4S and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID107536848
Molecular FormulaC9H4BrFN4S
Molecular Weight299.13 g/mol
Exact Mass297.93
IUPAC Name2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)c(F)c1Br
InChIInChI=1S/C9H4BrFN4S/c10-7-5(3-12)1-2-6(8(7)11)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyHANZVFZDBDUAMO-UHFFFAOYSA-N
XLogP2.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
5-chloro-2-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 18984300
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
CID 107536878
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
CID 107539612
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 107536848) is 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2ncn[nH]2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is HANZVFZDBDUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFN4S/c10-7-5(3-12)1-2-6(8(7)11)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15).
What are the key properties of 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile has a molecular weight of 299.13 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107536848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).