4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

C12H15N3O3 — CID 23661283

IUPAC4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCO)c2=O)cc1
InChIInChI=1S/C12H15N3O3/c1-9-13-15(12(17)14(9)7-8-16)10-3-5-11(18-2)6-4-10/h3-6,16H,7-8H2,1-2H3
InChIKeyDGDHGPHESHPLJV-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.34
Rot. Bonds4

About 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one

4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 23661283) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID23661283
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCO)c2=O)cc1
InChIInChI=1S/C12H15N3O3/c1-9-13-15(12(17)14(9)7-8-16)10-3-5-11(18-2)6-4-10/h3-6,16H,7-8H2,1-2H3
InChIKeyDGDHGPHESHPLJV-UHFFFAOYSA-N
XLogP0.34
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855879
2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
CID 46855733
2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
CID 46855878
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
1-(4-methoxyphenyl)-4-methyltetrazol-5-one
CID 139194376
2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one
CID 155809416
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
CID 70779509
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 70735485
2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817986
3-ethyl-1-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 142218254
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196
2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanol
CID 105490895

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one (CID 23661283) is 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCO)c2=O)cc1.
What is the InChIKey of 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is DGDHGPHESHPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-13-15(12(17)14(9)7-8-16)10-3-5-11(18-2)6-4-10/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one?
4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 249.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 23661283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).