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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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).