2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

C9H5FN4S — CID 78916084

IUPAC2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1c(F)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H5FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyMBQJPHXZSZXGFF-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.97
Rot. Bonds2

About 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 78916084) has the molecular formula C9H5FN4S and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID78916084
Molecular FormulaC9H5FN4S
Molecular Weight220.23 g/mol
Exact Mass220.02
IUPAC Name2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1c(F)cccc1Sc1ncn[nH]1
InChIInChI=1S/C9H5FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyMBQJPHXZSZXGFF-UHFFFAOYSA-N
XLogP1.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 78916084) is 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1c(F)cccc1Sc1ncn[nH]1.
What is the InChIKey of 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is MBQJPHXZSZXGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4S/c10-7-2-1-3-8(6(7)4-11)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14).
What are the key properties of 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile has a molecular weight of 220.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 78916084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).