1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C11H6ClF3N4 — CID 82195235

IUPAC1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N4/c1-6-4-7(12)2-3-9(6)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3
InChIKeyPCUDITSUHXZYAX-UHFFFAOYSA-N
MW286.64 g/mol
LogP3.12
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82195235) has the molecular formula C11H6ClF3N4 and a molecular weight of 286.64 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82195235
Molecular FormulaC11H6ClF3N4
Molecular Weight286.64 g/mol
Exact Mass286.02
IUPAC Name1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N4/c1-6-4-7(12)2-3-9(6)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3
InChIKeyPCUDITSUHXZYAX-UHFFFAOYSA-N
XLogP3.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)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 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82195235) is 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is Cc1cc(Cl)ccc1-n1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is PCUDITSUHXZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4/c1-6-4-7(12)2-3-9(6)19-10(11(13,14)15)8(5-16)17-18-19/h2-4H,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 286.64 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82195235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).