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

C9H5FN4S — CID 102818314

IUPAC3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)cc(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H5FN4S/c10-7-1-6(4-11)2-8(3-7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyMAVCTBCWJCKWEO-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.97
Rot. Bonds2

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

3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 102818314) has the molecular formula C9H5FN4S and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID102818314
Molecular FormulaC9H5FN4S
Molecular Weight220.23 g/mol
Exact Mass220.02
IUPAC Name3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)cc(Sc2ncn[nH]2)c1
InChIInChI=1S/C9H5FN4S/c10-7-1-6(4-11)2-8(3-7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14)
InChIKeyMAVCTBCWJCKWEO-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 102818314) is 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1cc(F)cc(Sc2ncn[nH]2)c1.
What is the InChIKey of 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is MAVCTBCWJCKWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4S/c10-7-1-6(4-11)2-8(3-7)15-9-12-5-13-14-9/h1-3,5H,(H,12,13,14).
What are the key properties of 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
3-fluoro-5-(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 3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 102818314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).