3-heptyl-1,5-diphenyl-1,2,4-triazole

C21H25N3 — CID 10149745

IUPAC3-heptyl-1,5-diphenyl-1,2,4-triazole
SMILESCCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H25N3/c1-2-3-4-5-12-17-20-22-21(18-13-8-6-9-14-18)24(23-20)19-15-10-7-11-16-19/h6-11,13-16H,2-5,12,17H2,1H3
InChIKeyAKAOFOJRQARXAA-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.45
Rot. Bonds8

About 3-heptyl-1,5-diphenyl-1,2,4-triazole

3-heptyl-1,5-diphenyl-1,2,4-triazole (PubChem CID 10149745) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-heptyl-1,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-heptyl-1,5-diphenyl-1,2,4-triazole
PubChem CID10149745
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name3-heptyl-1,5-diphenyl-1,2,4-triazole
SMILESCCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H25N3/c1-2-3-4-5-12-17-20-22-21(18-13-8-6-9-14-18)24(23-20)19-15-10-7-11-16-19/h6-11,13-16H,2-5,12,17H2,1H3
InChIKeyAKAOFOJRQARXAA-UHFFFAOYSA-N
XLogP5.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-1,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-heptyl-1,5-diphenyl-1,2,4-triazole (CID 10149745) is 3-heptyl-1,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-heptyl-1,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-heptyl-1,5-diphenyl-1,2,4-triazole is CCCCCCCc1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-heptyl-1,5-diphenyl-1,2,4-triazole?
The InChIKey is AKAOFOJRQARXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-2-3-4-5-12-17-20-22-21(18-13-8-6-9-14-18)24(23-20)19-15-10-7-11-16-19/h6-11,13-16H,2-5,12,17H2,1H3.
What are the key properties of 3-heptyl-1,5-diphenyl-1,2,4-triazole?
3-heptyl-1,5-diphenyl-1,2,4-triazole has a molecular weight of 319.45 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-1,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 10149745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).