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

C9H9N3O — CID 3039311

IUPAC4-methyl-3-phenyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C9H9N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKeyOKFGHQWHWBSJHA-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.78
Rot. Bonds1

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

4-methyl-3-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 3039311) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-phenyl-1H-1,2,4-triazol-5-one
PubChem CID3039311
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-methyl-3-phenyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C9H9N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKeyOKFGHQWHWBSJHA-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135418902
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-4-methyl-
CID 3087749
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-methylphenyl)-
CID 3088276
3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-
CID 135418901
3-(3-bromophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 4252358
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
Mdl-27192
CID 35793
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-
CID 120469
4-Ethyl-2,4-dihydro-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one
CID 120470
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-2,4-dimethyl-
CID 3087746

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one (CID 3039311) is 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one is Cn1c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is OKFGHQWHWBSJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13).
What are the key properties of 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one?
4-methyl-3-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3039311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).