3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one

C22H16N6O2 — CID 11280919

IUPAC3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(-c3n[nH]c(=O)n3-c3ccccc3)cc2)n1-c1ccccc1
InChIInChI=1S/C22H16N6O2/c29-21-25-23-19(27(21)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20-24-26-22(30)28(20)18-9-5-2-6-10-18/h1-14H,(H,25,29)(H,26,30)
InChIKeySKPXQQJLEKUSDK-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.77
Rot. Bonds4

About 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 11280919) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID11280919
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(-c3n[nH]c(=O)n3-c3ccccc3)cc2)n1-c1ccccc1
InChIInChI=1S/C22H16N6O2/c29-21-25-23-19(27(21)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20-24-26-22(30)28(20)18-9-5-2-6-10-18/h1-14H,(H,25,29)(H,26,30)
InChIKeySKPXQQJLEKUSDK-UHFFFAOYSA-N
XLogP2.77
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
2,3,6-triphenylpyrimidin-4-one
CID 13280772
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
1,2-diphenylcyclohepta[d]imidazol-4-one
CID 10017572
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
3-phenacyloxy-4-phenyl-1H-1,2,4-triazol-5-one
CID 101037879
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533051
4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 3088268
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 11280919) is 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(-c3n[nH]c(=O)n3-c3ccccc3)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is SKPXQQJLEKUSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c29-21-25-23-19(27(21)17-7-3-1-4-8-17)15-11-13-16(14-12-15)20-24-26-22(30)28(20)18-9-5-2-6-10-18/h1-14H,(H,25,29)(H,26,30).
What are the key properties of 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 396.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11280919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).