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

C9H9N3O2 — CID 107410736

IUPAC4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2cn[nH]c2=O)cc1O
InChIInChI=1S/C9H9N3O2/c1-6-2-3-7(4-8(6)13)12-5-10-11-9(12)14/h2-5,13H,1H3,(H,11,14)
InChIKeyQJAIPINTXRRUHG-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.57
Rot. Bonds1

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

4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410736) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID107410736
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2cn[nH]c2=O)cc1O
InChIInChI=1S/C9H9N3O2/c1-6-2-3-7(4-8(6)13)12-5-10-11-9(12)14/h2-5,13H,1H3,(H,11,14)
InChIKeyQJAIPINTXRRUHG-UHFFFAOYSA-N
XLogP0.57
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 107410736) is 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2cn[nH]c2=O)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QJAIPINTXRRUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6-2-3-7(4-8(6)13)12-5-10-11-9(12)14/h2-5,13H,1H3,(H,11,14).
What are the key properties of 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one?
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 191.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).