3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile

C12H6FN5 — CID 122540763

IUPAC3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccnc3ncnn23)c(F)c1
InChIInChI=1S/C12H6FN5/c13-10-5-8(6-14)1-2-9(10)11-3-4-15-12-16-7-17-18(11)12/h1-5,7H
InChIKeyLTFLXHVZMSFICM-UHFFFAOYSA-N
MW239.21 g/mol
LogP1.80
Rot. Bonds1

About 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile

3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile (PubChem CID 122540763) has the molecular formula C12H6FN5 and a molecular weight of 239.21 g/mol. Its IUPAC name is 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile
PubChem CID122540763
Molecular FormulaC12H6FN5
Molecular Weight239.21 g/mol
Exact Mass239.06
IUPAC Name3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccnc3ncnn23)c(F)c1
InChIInChI=1S/C12H6FN5/c13-10-5-8(6-14)1-2-9(10)11-3-4-15-12-16-7-17-18(11)12/h1-5,7H
InChIKeyLTFLXHVZMSFICM-UHFFFAOYSA-N
XLogP1.80
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
CID 162659355
7-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 900903
3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
CID 122540683
3-fluoro-4-(4-fluoro-3-pyridinyl)benzonitrile
CID 142495125
4-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]-3-fluorobenzonitrile
CID 107664697
4-[5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyridine-2-carbonitrile
CID 178156438
4-(4-cyano-2-fluorophenyl)benzenesulfinate
CID 146397712
2-[5-(3,4-difluorophenyl)pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725487
3-fluoro-4-quinoxalin-2-ylbenzonitrile
CID 135058475
[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 2763474
3-methyl-4-[5-methyl-7-(2-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzonitrile
CID 69408588
4-fluoro-3-(1H-imidazol-2-yl)benzonitrile
CID 55267742

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile (CID 122540763) is 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile is N#Cc1ccc(-c2ccnc3ncnn23)c(F)c1.
What is the InChIKey of 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile?
The InChIKey is LTFLXHVZMSFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN5/c13-10-5-8(6-14)1-2-9(10)11-3-4-15-12-16-7-17-18(11)12/h1-5,7H.
What are the key properties of 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile?
3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile has a molecular weight of 239.21 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzonitrile is sourced from PubChem (CID 122540763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).