4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one

C12H13N3O2 — CID 10977307

IUPAC4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(Cn1cncn1)C(CO)c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-7-11(10-4-2-1-3-5-10)12(17)6-15-9-13-8-14-15/h1-5,8-9,11,16H,6-7H2
InChIKeySLAOEFVVCVVUBP-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.62
Rot. Bonds5

About 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one

4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 10977307) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID10977307
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(Cn1cncn1)C(CO)c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-7-11(10-4-2-1-3-5-10)12(17)6-15-9-13-8-14-15/h1-5,8-9,11,16H,6-7H2
InChIKeySLAOEFVVCVVUBP-UHFFFAOYSA-N
XLogP0.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
CID 19095984
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95040075
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 4913132
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 10977307) is 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is O=C(Cn1cncn1)C(CO)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is SLAOEFVVCVVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-7-11(10-4-2-1-3-5-10)12(17)6-15-9-13-8-14-15/h1-5,8-9,11,16H,6-7H2.
What are the key properties of 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 231.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 10977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).