1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile

C14H16N4 — CID 82199103

IUPAC1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(-n2nnc(C#N)c2CC(C)C)cc1
InChIInChI=1S/C14H16N4/c1-10(2)8-14-13(9-15)16-17-18(14)12-6-4-11(3)5-7-12/h4-7,10H,8H2,1-3H3
InChIKeyBWSGAUYLMLPHER-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile

1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82199103) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82199103
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(-n2nnc(C#N)c2CC(C)C)cc1
InChIInChI=1S/C14H16N4/c1-10(2)8-14-13(9-15)16-17-18(14)12-6-4-11(3)5-7-12/h4-7,10H,8H2,1-3H3
InChIKeyBWSGAUYLMLPHER-UHFFFAOYSA-N
XLogP2.65
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-5-(2-methylpropyl)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

Related Compounds

4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
CID 82198338
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82196308
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82221800
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 94962680

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile (CID 82199103) is 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile is Cc1ccc(-n2nnc(C#N)c2CC(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is BWSGAUYLMLPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)8-14-13(9-15)16-17-18(14)12-6-4-11(3)5-7-12/h4-7,10H,8H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile?
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82199103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).