5-heptadecyl-3-phenyl-1H-1,2,4-triazole

C25H41N3 — CID 25141178

IUPAC5-heptadecyl-3-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C25H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-26-25(28-27-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,26,27,28)
InChIKeyYJAVCYCWFKSOLY-UHFFFAOYSA-N
MW383.62 g/mol
LogP7.89
Rot. Bonds17

About 5-heptadecyl-3-phenyl-1H-1,2,4-triazole

5-heptadecyl-3-phenyl-1H-1,2,4-triazole (PubChem CID 25141178) has the molecular formula C25H41N3 and a molecular weight of 383.62 g/mol. Its IUPAC name is 5-heptadecyl-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptadecyl-3-phenyl-1H-1,2,4-triazole
PubChem CID25141178
Molecular FormulaC25H41N3
Molecular Weight383.62 g/mol
Exact Mass383.33
IUPAC Name5-heptadecyl-3-phenyl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C25H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-26-25(28-27-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,26,27,28)
InChIKeyYJAVCYCWFKSOLY-UHFFFAOYSA-N
XLogP7.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-heptadecyl-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-heptadecyl-3-phenyl-1H-1,2,4-triazole (CID 25141178) is 5-heptadecyl-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptadecyl-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-heptadecyl-3-phenyl-1H-1,2,4-triazole is CCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-heptadecyl-3-phenyl-1H-1,2,4-triazole?
The InChIKey is YJAVCYCWFKSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-26-25(28-27-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,26,27,28).
What are the key properties of 5-heptadecyl-3-phenyl-1H-1,2,4-triazole?
5-heptadecyl-3-phenyl-1H-1,2,4-triazole has a molecular weight of 383.62 g/mol, XLogP of 7.89, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptadecyl-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 25141178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).