1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile

C16H20N4O2 — CID 82200845

IUPAC1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H20N4O2/c1-4-7-14-13(11-17)18-19-20(14)12-8-9-15(21-5-2)16(10-12)22-6-3/h8-10H,4-7H2,1-3H3
InChIKeyZAUJCCXSCXKUDZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.89
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile

1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82200845) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
PubChem CID82200845
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H20N4O2/c1-4-7-14-13(11-17)18-19-20(14)12-8-9-15(21-5-2)16(10-12)22-6-3/h8-10H,4-7H2,1-3H3
InChIKeyZAUJCCXSCXKUDZ-UHFFFAOYSA-N
XLogP2.89
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-diethoxyphenyl)-5-propyltriazole-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-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
3-[1-(3,4-diethoxyphenyl)tetrazol-5-yl]propan-1-amine
CID 82228131
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile (CID 82200845) is 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is ZAUJCCXSCXKUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-7-14-13(11-17)18-19-20(14)12-8-9-15(21-5-2)16(10-12)22-6-3/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile?
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82200845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).