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

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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).