5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile

C14H6ClF3N6 — CID 122478112

IUPAC5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2nccc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C14H6ClF3N6/c15-9-5-7(12-10(6-19)22-24-23-12)1-2-8(9)13-20-4-3-11(21-13)14(16,17)18/h1-5H,(H,22,23,24)
InChIKeyOTKGDEYDFPDCFJ-UHFFFAOYSA-N
MW350.69 g/mol
LogP3.47
Rot. Bonds2

About 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile

5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478112) has the molecular formula C14H6ClF3N6 and a molecular weight of 350.69 g/mol. Its IUPAC name is 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478112
Molecular FormulaC14H6ClF3N6
Molecular Weight350.69 g/mol
Exact Mass350.03
IUPAC Name5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(-c2nccc(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C14H6ClF3N6/c15-9-5-7(12-10(6-19)22-24-23-12)1-2-8(9)13-20-4-3-11(21-13)14(16,17)18/h1-5H,(H,22,23,24)
InChIKeyOTKGDEYDFPDCFJ-UHFFFAOYSA-N
XLogP3.47
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile 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 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile (CID 122478112) is 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(-c2nccc(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is OTKGDEYDFPDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N6/c15-9-5-7(12-10(6-19)22-24-23-12)1-2-8(9)13-20-4-3-11(21-13)14(16,17)18/h1-5H,(H,22,23,24).
What are the key properties of 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 350.69 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).