4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile

C14H17N5O — CID 86790823

IUPAC4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2ncnn2CC(C)C)c(=O)c1C#N
InChIInChI=1S/C14H17N5O/c1-10(2)7-19-13(16-9-17-19)8-18-5-4-11(3)12(6-15)14(18)20/h4-5,9-10H,7-8H2,1-3H3
InChIKeyDVXHPOWWEBQDML-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.32
Rot. Bonds4

About 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile

4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 86790823) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID86790823
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2ncnn2CC(C)C)c(=O)c1C#N
InChIInChI=1S/C14H17N5O/c1-10(2)7-19-13(16-9-17-19)8-18-5-4-11(3)12(6-15)14(18)20/h4-5,9-10H,7-8H2,1-3H3
InChIKeyDVXHPOWWEBQDML-UHFFFAOYSA-N
XLogP1.32
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile 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 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile (CID 86790823) is 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile is Cc1ccn(Cc2ncnn2CC(C)C)c(=O)c1C#N.
What is the InChIKey of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is DVXHPOWWEBQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10(2)7-19-13(16-9-17-19)8-18-5-4-11(3)12(6-15)14(18)20/h4-5,9-10H,7-8H2,1-3H3.
What are the key properties of 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile?
4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 86790823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).