4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one

C23H45N3O — CID 101266233

IUPAC4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=O)n1CCCC
InChIInChI=1S/C23H45N3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25-23(27)26(22)21-6-4-2/h3-21H2,1-2H3,(H,25,27)
InChIKeyIJCHFOKCGXTFRU-UHFFFAOYSA-N
MW379.63 g/mol
LogP6.79
Rot. Bonds19

About 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one

4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one (PubChem CID 101266233) has the molecular formula C23H45N3O and a molecular weight of 379.63 g/mol. Its IUPAC name is 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
PubChem CID101266233
Molecular FormulaC23H45N3O
Molecular Weight379.63 g/mol
Exact Mass379.36
IUPAC Name4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCCCCCCCCCCc1n[nH]c(=O)n1CCCC
InChIInChI=1S/C23H45N3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25-23(27)26(22)21-6-4-2/h3-21H2,1-2H3,(H,25,27)
InChIKeyIJCHFOKCGXTFRU-UHFFFAOYSA-N
XLogP6.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 56.79
H-Bond Donors ≤ 51
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 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one (CID 101266233) is 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one is CCCCCCCCCCCCCCCCCc1n[nH]c(=O)n1CCCC.
What is the InChIKey of 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one?
The InChIKey is IJCHFOKCGXTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25-23(27)26(22)21-6-4-2/h3-21H2,1-2H3,(H,25,27).
What are the key properties of 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one?
4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one has a molecular weight of 379.63 g/mol, XLogP of 6.79, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 101266233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).