1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile

C16H18N4 — CID 82195929

IUPAC1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
SMILESCCCCc1ccc(-n2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4/c1-2-3-4-12-5-9-14(10-6-12)20-16(13-7-8-13)15(11-17)18-19-20/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyQSAOKHADSKKNLD-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile

1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile (PubChem CID 82195929) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
PubChem CID82195929
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
SMILESCCCCc1ccc(-n2nnc(C#N)c2C2CC2)cc1
InChIInChI=1S/C16H18N4/c1-2-3-4-12-5-9-14(10-6-12)20-16(13-7-8-13)15(11-17)18-19-20/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyQSAOKHADSKKNLD-UHFFFAOYSA-N
XLogP3.36
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-butylphenyl)-5-cyclopropyltriazole-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

1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
[5-cyclopropyl-1-(4-ethylphenyl)triazol-4-yl]methanamine
CID 82198454
5-cyclopropyl-1-naphthalen-1-yltriazole-4-carbonitrile
CID 82199741
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile (CID 82195929) is 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile is CCCCc1ccc(-n2nnc(C#N)c2C2CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile?
The InChIKey is QSAOKHADSKKNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-3-4-12-5-9-14(10-6-12)20-16(13-7-8-13)15(11-17)18-19-20/h5-6,9-10,13H,2-4,7-8H2,1H3.
What are the key properties of 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile?
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile is sourced from PubChem (CID 82195929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).