2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one

C16H15N3O — CID 1480910

IUPAC2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2ncn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C16H15N3O/c1-13-7-9-14(10-8-13)11-19-16(20)18(12-17-19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyOVBSJKKSGATUDN-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.39
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one

2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 1480910) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID1480910
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2ncn(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C16H15N3O/c1-13-7-9-14(10-8-13)11-19-16(20)18(12-17-19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyOVBSJKKSGATUDN-UHFFFAOYSA-N
XLogP2.39
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
3-(4-methylphenyl)-2-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one
CID 2894777
4-(4-bromophenyl)-2-(mesitylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1480914
1-Benzyl-4-phenyl-1,4-dihydro-5H-tetrazol-5-one
CID 15446288
4,5-Di-phenyl-2-[4-(2-methylpiperidino)-2-butynyl]-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 71495177
4,5-Di-phenyl-2-[4-(3-methylpiperidino)-2-butynyl]-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 76322752
4,5-Di-phenyl-2-[4-(pyrrolidino)-2-butynyl]-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 76329924
8-Amino-6-(4-methylphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137642150
2,5-Dimethyl-4-(3-methylphenyl)-1,2,4-triazol-3-one
CID 172448866
(1Z)-1-[(4-fluorophenyl)methylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
CID 13651044
(1Z)-1-[(2-fluorophenyl)methylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
CID 13651046

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one (CID 1480910) is 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one is Cc1ccc(Cn2ncn(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is OVBSJKKSGATUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-13-7-9-14(10-8-13)11-19-16(20)18(12-17-19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one?
2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 265.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 1480910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).