2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one

C15H13N3O2 — CID 135532698

IUPAC2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O2/c1-20-13-9-7-12(8-10-13)18-15(19)16-14(17-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,19)
InChIKeyIZUNZOITVGUPIQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.24
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135532698) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135532698
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O2/c1-20-13-9-7-12(8-10-13)18-15(19)16-14(17-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,19)
InChIKeyIZUNZOITVGUPIQ-UHFFFAOYSA-N
XLogP2.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
N-(4-Methoxyphenyl)-N'-(4-methylphenyl)urea
CID 854404
4-[4-(benzyloxy)phenyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3485803
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
1-(4-Methoxyphenyl)-3-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]urea
CID 137649297
8-Amino-6-(3-methoxyphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137659930
4-[4-(benzyloxy)phenyl]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3418247
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-pentoxyphenyl)urea
CID 137640217
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-propoxyphenyl)urea
CID 137640277

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one (CID 135532698) is 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(-c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is IZUNZOITVGUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-13-9-7-12(8-10-13)18-15(19)16-14(17-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17,19).
What are the key properties of 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 267.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135532698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).