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

C14H27N3O — CID 101266230

IUPAC4-butyl-3-octyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCc1n[nH]c(=O)n1CCCC
InChIInChI=1S/C14H27N3O/c1-3-5-7-8-9-10-11-13-15-16-14(18)17(13)12-6-4-2/h3-12H2,1-2H3,(H,16,18)
InChIKeyORKRTALZPUKTJP-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.27
Rot. Bonds10

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

4-butyl-3-octyl-1H-1,2,4-triazol-5-one (PubChem CID 101266230) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-butyl-3-octyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-octyl-1H-1,2,4-triazol-5-one
PubChem CID101266230
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-butyl-3-octyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCc1n[nH]c(=O)n1CCCC
InChIInChI=1S/C14H27N3O/c1-3-5-7-8-9-10-11-13-15-16-14(18)17(13)12-6-4-2/h3-12H2,1-2H3,(H,16,18)
InChIKeyORKRTALZPUKTJP-UHFFFAOYSA-N
XLogP3.27
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.27
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-octyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-octyl-1H-1,2,4-triazol-5-one (CID 101266230) is 4-butyl-3-octyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-octyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-octyl-1H-1,2,4-triazol-5-one is CCCCCCCCc1n[nH]c(=O)n1CCCC.
What is the InChIKey of 4-butyl-3-octyl-1H-1,2,4-triazol-5-one?
The InChIKey is ORKRTALZPUKTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-3-5-7-8-9-10-11-13-15-16-14(18)17(13)12-6-4-2/h3-12H2,1-2H3,(H,16,18).
What are the key properties of 4-butyl-3-octyl-1H-1,2,4-triazol-5-one?
4-butyl-3-octyl-1H-1,2,4-triazol-5-one has a molecular weight of 253.39 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-octyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 101266230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).