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

C9H9N3O — CID 68573802

IUPAC2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccccc2)c1=O
InChIInChI=1S/C9H9N3O/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeySSUFAGGBAIBSBV-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.57
Rot. Bonds1

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

2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 68573802) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID68573802
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccccc2)c1=O
InChIInChI=1S/C9H9N3O/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeySSUFAGGBAIBSBV-UHFFFAOYSA-N
XLogP0.57
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 68573802) is 2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1ncn(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is SSUFAGGBAIBSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-methyl-4-phenyl-1,2,4-triazol-3-one?
2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 175.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 68573802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).