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

C9H9N3O — CID 86255642

IUPAC3-methyl-4-phenyl-3H-1,2,4-triazol-5-one
SMILESCC1N=NC(=O)N1c1ccccc1
InChIInChI=1S/C9H9N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJCCZKQUNPYUDMA-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.42
Rot. Bonds1

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

3-methyl-4-phenyl-3H-1,2,4-triazol-5-one (PubChem CID 86255642) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-phenyl-3H-1,2,4-triazol-5-one
PubChem CID86255642
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-methyl-4-phenyl-3H-1,2,4-triazol-5-one
SMILESCC1N=NC(=O)N1c1ccccc1
InChIInChI=1S/C9H9N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJCCZKQUNPYUDMA-UHFFFAOYSA-N
XLogP2.42
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one (CID 86255642) is 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one is CC1N=NC(=O)N1c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one?
The InChIKey is JCCZKQUNPYUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one?
3-methyl-4-phenyl-3H-1,2,4-triazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-3H-1,2,4-triazol-5-one is sourced from PubChem (CID 86255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).