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

C16H23N3O — CID 101266229

IUPAC3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C16H23N3O/c1-2-3-4-5-6-10-13-15-17-18-16(20)19(15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,20)
InChIKeyQMPNPORBRZCQEI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.46
Rot. Bonds8

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

3-octyl-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 101266229) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID101266229
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCc1n[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C16H23N3O/c1-2-3-4-5-6-10-13-15-17-18-16(20)19(15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,20)
InChIKeyQMPNPORBRZCQEI-UHFFFAOYSA-N
XLogP3.46
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.46
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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Related Compounds

3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
CID 101266233
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
1-phenyl-2-tridecylbenzimidazole
CID 24821367
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 102655236
3-hexyl-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1H-pyridin-4-one
CID 135778960
2-octyl-1-phenylimidazole
CID 70493166
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 174727843
4-hexyl-3-(trityloxymethyl)-1H-1,2,4-triazol-5-one
CID 67547500

Frequently Asked Questions

What is the IUPAC name of 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one (CID 101266229) is 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one is CCCCCCCCc1n[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is QMPNPORBRZCQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-3-4-5-6-10-13-15-17-18-16(20)19(15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3,(H,18,20).
What are the key properties of 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one?
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 273.38 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 101266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).