4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C15H16N4O — CID 9438489

IUPAC4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1
InChIInChI=1S/C15H16N4O/c1-15(2,3)12-6-4-11(5-7-12)13(20)9-19-10-17-18-14(19)8-16/h4-7,10H,9H2,1-3H3
InChIKeyKCBYBPDYSVQGAG-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.33
Rot. Bonds3

About 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 9438489) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID9438489
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1
InChIInChI=1S/C15H16N4O/c1-15(2,3)12-6-4-11(5-7-12)13(20)9-19-10-17-18-14(19)8-16/h4-7,10H,9H2,1-3H3
InChIKeyKCBYBPDYSVQGAG-UHFFFAOYSA-N
XLogP2.33
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-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-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 9438489) is 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC(C)(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is KCBYBPDYSVQGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-15(2,3)12-6-4-11(5-7-12)13(20)9-19-10-17-18-14(19)8-16/h4-7,10H,9H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 9438489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).