5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one

C13H17N3O — CID 135692564

IUPAC5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCCC(CC)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H17N3O/c1-3-10(4-2)12-14-13(17)16(15-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyUADIPXZYCBIMBE-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.46
Rot. Bonds4

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

5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135692564) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135692564
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCCC(CC)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H17N3O/c1-3-10(4-2)12-14-13(17)16(15-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyUADIPXZYCBIMBE-UHFFFAOYSA-N
XLogP2.46
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one
CID 135441006
5-bromo-2-phenyl-4H-1,2,4-triazol-3-one
CID 165346620
5-methylsulfanyl-2-phenyl-4H-1,2,4-triazol-3-one
CID 137222124
5-methyl-2-phenyl-4H-1,2,4-triazol-3-one;phenylhydrazine
CID 159713443
5-naphthalen-1-yl-2-phenyl-4H-1,2,4-triazol-3-one
CID 165352090
5-phenyl-2-(4-phenylphenyl)-4H-1,2,4-triazol-3-one
CID 135949977
2-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)propanedinitrile
CID 135604854
5-oxo-N,1-diphenyl-4H-1,2,4-triazole-3-carboxamide
CID 135692647
3-pentan-3-yl-1-phenyl-4-propylpyrazol-5-amine
CID 79405595
3-pentan-3-yl-4-phenyl-1,2,4-triazole
CID 115393369
4-oxo-3-phenyl-N-[(2S)-2-phenylbutyl]phthalazine-1-carboxamide
CID 27862617
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135720083

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one (CID 135692564) is 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one is CCC(CC)c1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is UADIPXZYCBIMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-10(4-2)12-14-13(17)16(15-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,14,15,17).
What are the key properties of 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one?
5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).