4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile

C13H14N4O — CID 113301742

IUPAC4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCn1c(CO)nnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O/c1-2-7-17-12(9-18)15-16-13(17)11-5-3-10(8-14)4-6-11/h3-6,18H,2,7,9H2,1H3
InChIKeyMYCPTQRBWGFPSS-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.72
Rot. Bonds4

About 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile

4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 113301742) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID113301742
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCn1c(CO)nnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O/c1-2-7-17-12(9-18)15-16-13(17)11-5-3-10(8-14)4-6-11/h3-6,18H,2,7,9H2,1H3
InChIKeyMYCPTQRBWGFPSS-UHFFFAOYSA-N
XLogP1.72
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile 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-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile (CID 113301742) is 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile is CCCn1c(CO)nnc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is MYCPTQRBWGFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-7-17-12(9-18)15-16-13(17)11-5-3-10(8-14)4-6-11/h3-6,18H,2,7,9H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 113301742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).