5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one

C11H13N3O2 — CID 136999531

IUPAC5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nc(CCO)[nH]c2=O)cc1
InChIInChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)14-11(16)12-10(13-14)6-7-15/h2-5,15H,6-7H2,1H3,(H,12,13,16)
InChIKeyFDJFYSCXERHNGG-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.40
Rot. Bonds3

About 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one

5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999531) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
PubChem CID136999531
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
SMILESCc1ccc(-n2nc(CCO)[nH]c2=O)cc1
InChIInChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)14-11(16)12-10(13-14)6-7-15/h2-5,15H,6-7H2,1H3,(H,12,13,16)
InChIKeyFDJFYSCXERHNGG-UHFFFAOYSA-N
XLogP0.40
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999564
5-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999563
5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 136999576
2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
CID 136954441
5-(2-aminoethyl)-2-(3-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999513
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136999549
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135720083
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
CID 137147862
2-[3-tert-butyl-5-methoxy-1-(4-methylphenyl)pyrazol-4-yl]ethanol
CID 117124112

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one (CID 136999531) is 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one is Cc1ccc(-n2nc(CCO)[nH]c2=O)cc1.
What is the InChIKey of 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is FDJFYSCXERHNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-2-4-9(5-3-8)14-11(16)12-10(13-14)6-7-15/h2-5,15H,6-7H2,1H3,(H,12,13,16).
What are the key properties of 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one?
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 219.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).