4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile

C9H5FN4 — CID 21069880

IUPAC4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(F)cc1-n1cncn1
InChIInChI=1S/C9H5FN4/c10-8-2-1-7(4-11)9(3-8)14-6-12-5-13-14/h1-3,5-6H
InChIKeySLYPQJYFAJTVLN-UHFFFAOYSA-N
MW188.16 g/mol
LogP1.28
Rot. Bonds1

About 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile

4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile (PubChem CID 21069880) has the molecular formula C9H5FN4 and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile
PubChem CID21069880
Molecular FormulaC9H5FN4
Molecular Weight188.16 g/mol
Exact Mass188.05
IUPAC Name4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1ccc(F)cc1-n1cncn1
InChIInChI=1S/C9H5FN4/c10-8-2-1-7(4-11)9(3-8)14-6-12-5-13-14/h1-3,5-6H
InChIKeySLYPQJYFAJTVLN-UHFFFAOYSA-N
XLogP1.28
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile (CID 21069880) is 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile is N#Cc1ccc(F)cc1-n1cncn1.
What is the InChIKey of 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is SLYPQJYFAJTVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4/c10-8-2-1-7(4-11)9(3-8)14-6-12-5-13-14/h1-3,5-6H.
What are the key properties of 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile?
4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 188.16 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 21069880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).