5-methyl-2-phenyl-4H-1,2,4-triazol-3-one

C9H9N3O — CID 135537621

IUPAC5-methyl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C9H9N3O/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13)
InChIKeyQPBMZCGEAIGPEY-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.87
Rot. Bonds1

About 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one

5-methyl-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135537621) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135537621
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name5-methyl-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C9H9N3O/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13)
InChIKeyQPBMZCGEAIGPEY-UHFFFAOYSA-N
XLogP0.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one (CID 135537621) is 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is QPBMZCGEAIGPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13).
What are the key properties of 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one?
5-methyl-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135537621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).