3-heptan-4-yl-4-phenyl-1,2,4-triazole

C15H21N3 — CID 82995820

IUPAC3-heptan-4-yl-4-phenyl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1-c1ccccc1
InChIInChI=1S/C15H21N3/c1-3-8-13(9-4-2)15-17-16-12-18(15)14-10-6-5-7-11-14/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyOYMIXQIFCOCUOW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.95
Rot. Bonds6

About 3-heptan-4-yl-4-phenyl-1,2,4-triazole

3-heptan-4-yl-4-phenyl-1,2,4-triazole (PubChem CID 82995820) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-heptan-4-yl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-heptan-4-yl-4-phenyl-1,2,4-triazole
PubChem CID82995820
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-heptan-4-yl-4-phenyl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1-c1ccccc1
InChIInChI=1S/C15H21N3/c1-3-8-13(9-4-2)15-17-16-12-18(15)14-10-6-5-7-11-14/h5-7,10-13H,3-4,8-9H2,1-2H3
InChIKeyOYMIXQIFCOCUOW-UHFFFAOYSA-N
XLogP3.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-heptan-4-yl-4-phenyl-1,2,4-triazole 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

3-pentan-3-yl-4-phenyl-1,2,4-triazole
CID 115393369
(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 94554781
1-(4-phenyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62709915
4-ethyl-3-heptan-4-yl-1,2,4-triazole
CID 82995973
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
CID 114877681
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
4-phenyl-3-(propoxymethyl)-1,2,4-triazole
CID 107944041
N-ethyl-2-(4-phenyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62817130
(1-methylpyrazol-4-yl)-(4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 115289456
4-phenyl-1,2,4-triazol-3-amine
CID 12949094
3-hexan-3-yl-1-phenylpyrazole
CID 154966414

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-heptan-4-yl-4-phenyl-1,2,4-triazole (CID 82995820) is 3-heptan-4-yl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-heptan-4-yl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-heptan-4-yl-4-phenyl-1,2,4-triazole is CCCC(CCC)c1nncn1-c1ccccc1.
What is the InChIKey of 3-heptan-4-yl-4-phenyl-1,2,4-triazole?
The InChIKey is OYMIXQIFCOCUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-8-13(9-4-2)15-17-16-12-18(15)14-10-6-5-7-11-14/h5-7,10-13H,3-4,8-9H2,1-2H3.
What are the key properties of 3-heptan-4-yl-4-phenyl-1,2,4-triazole?
3-heptan-4-yl-4-phenyl-1,2,4-triazole has a molecular weight of 243.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 82995820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).