5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile

C15H18N4O2 — CID 82197876

IUPAC5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccc(OC)cc1OC
InChIInChI=1S/C15H18N4O2/c1-4-5-6-13-12(10-16)17-18-19(13)14-8-7-11(20-2)9-15(14)21-3/h7-9H,4-6H2,1-3H3
InChIKeyCAGYFCOHQNDHEW-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.50
Rot. Bonds6

About 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile

5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile (PubChem CID 82197876) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
PubChem CID82197876
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1ccc(OC)cc1OC
InChIInChI=1S/C15H18N4O2/c1-4-5-6-13-12(10-16)17-18-19(13)14-8-7-11(20-2)9-15(14)21-3/h7-9H,4-6H2,1-3H3
InChIKeyCAGYFCOHQNDHEW-UHFFFAOYSA-N
XLogP2.50
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-butyl-1-(2,4-dimethoxyphenyl)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

1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
[1-(2,4-dimethoxyphenyl)-5-propyltriazol-4-yl]methanol
CID 82197872
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
[1-(2,4-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197909
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
CID 82221558
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]methanamine
CID 62737017

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile (CID 82197876) is 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1ccc(OC)cc1OC.
What is the InChIKey of 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile?
The InChIKey is CAGYFCOHQNDHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-5-6-13-12(10-16)17-18-19(13)14-8-7-11(20-2)9-15(14)21-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile?
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile has a molecular weight of 286.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82197876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).