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

C13H17N3O — CID 2824779

IUPAC3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O/c1-2-3-9-16-12(14-15-13(16)17)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyJRAMYNVJVYSGAT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.96
Rot. Bonds5

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

3-benzyl-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 2824779) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID2824779
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(Cc2ccccc2)n[nH]c1=O
InChIInChI=1S/C13H17N3O/c1-2-3-9-16-12(14-15-13(16)17)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)
InChIKeyJRAMYNVJVYSGAT-UHFFFAOYSA-N
XLogP1.96
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-3-heptadecyl-1H-1,2,4-triazol-5-one
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CID 67547500
3-(5-aminopentyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 102655236
ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 142140220
6-benzyl-5-ethyl-1-pentylpyrimidine-2,4-dione
CID 142656446
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
5-benzyl-3-butyl-2-propylimidazol-4-amine
CID 62218715
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 5468848
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CID 26011317

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one (CID 2824779) is 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c(Cc2ccccc2)n[nH]c1=O.
What is the InChIKey of 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is JRAMYNVJVYSGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-9-16-12(14-15-13(16)17)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17).
What are the key properties of 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one?
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 231.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2824779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).