6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C27H22N4O — CID 137226656

IUPAC6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cc4ccccc4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C27H22N4O/c1-18-7-11-21(12-8-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-13-9-20(10-14-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyIPNUKEPGHOGSCE-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.39
Rot. Bonds5

About 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226656) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226656
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(Cc4ccccc4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C27H22N4O/c1-18-7-11-21(12-8-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-13-9-20(10-14-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyIPNUKEPGHOGSCE-UHFFFAOYSA-N
XLogP5.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226656) is 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(Cc4ccccc4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1.
What is the InChIKey of 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is IPNUKEPGHOGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-18-7-11-21(12-8-18)23-16-24(30-27(32)25(23)26-28-17-29-31-26)22-13-9-20(10-14-22)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 418.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylphenyl)-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).