5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile

C17H12F2N4 — CID 94936082

IUPAC5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2nnc(C#N)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H12F2N4/c1-10-3-4-11(2)16(7-10)23-17(15(9-20)21-22-23)12-5-6-13(18)14(19)8-12/h3-8H,1-2H3
InChIKeyRZCSGTVQQZDKKB-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.70
Rot. Bonds2

About 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile

5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile (PubChem CID 94936082) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
PubChem CID94936082
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2nnc(C#N)c2-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H12F2N4/c1-10-3-4-11(2)16(7-10)23-17(15(9-20)21-22-23)12-5-6-13(18)14(19)8-12/h3-8H,1-2H3
InChIKeyRZCSGTVQQZDKKB-UHFFFAOYSA-N
XLogP3.70
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)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-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile (CID 94936082) is 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile is Cc1ccc(C)c(-n2nnc(C#N)c2-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
The InChIKey is RZCSGTVQQZDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4/c1-10-3-4-11(2)16(7-10)23-17(15(9-20)21-22-23)12-5-6-13(18)14(19)8-12/h3-8H,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile?
5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94936082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).