3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

C12H13N3O3 — CID 3007423

IUPAC3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(CO)n2cncn2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)12(17)11(6-16)15-8-13-7-14-15/h2-5,7-8,11,16H,6H2,1H3
InChIKeyUKQAHWODPCDXML-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.70
Rot. Bonds5

About 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one

3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 3007423) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID3007423
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(CO)n2cncn2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)12(17)11(6-16)15-8-13-7-14-15/h2-5,7-8,11,16H,6H2,1H3
InChIKeyUKQAHWODPCDXML-UHFFFAOYSA-N
XLogP0.70
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 3007423) is 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is COc1ccc(C(=O)C(CO)n2cncn2)cc1.
What is the InChIKey of 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is UKQAHWODPCDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-10-4-2-9(3-5-10)12(17)11(6-16)15-8-13-7-14-15/h2-5,7-8,11,16H,6H2,1H3.
What are the key properties of 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one?
3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 247.25 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 3007423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).