2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

C13H14N4O3 — CID 3708441

IUPAC2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCOc1ccc(-n2c(C)nn(CC#N)c2=O)c(OC)c1
InChIInChI=1S/C13H14N4O3/c1-9-15-16(7-6-14)13(18)17(9)11-5-4-10(19-2)8-12(11)20-3/h4-5,8H,7H2,1-3H3
InChIKeyPTKWSYQTDPIXJX-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 3708441) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID3708441
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCOc1ccc(-n2c(C)nn(CC#N)c2=O)c(OC)c1
InChIInChI=1S/C13H14N4O3/c1-9-15-16(7-6-14)13(18)17(9)11-5-4-10(19-2)8-12(11)20-3/h4-5,8H,7H2,1-3H3
InChIKeyPTKWSYQTDPIXJX-UHFFFAOYSA-N
XLogP0.88
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile 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 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 3708441) is 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is COc1ccc(-n2c(C)nn(CC#N)c2=O)c(OC)c1.
What is the InChIKey of 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is PTKWSYQTDPIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-15-16(7-6-14)13(18)17(9)11-5-4-10(19-2)8-12(11)20-3/h4-5,8H,7H2,1-3H3.
What are the key properties of 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 274.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 3708441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).