1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone

C26H20N6O2 — CID 118927380

IUPAC1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1-c1ccc(-c2nc(-c3ccccc3)nn2C(C)=O)cc1
InChIInChI=1S/C26H20N6O2/c1-17(33)31-25(27-23(29-31)19-9-5-3-6-10-19)21-13-15-22(16-14-21)26-28-24(30-32(26)18(2)34)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyNNKITOCREXYQPP-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.86
Rot. Bonds4

About 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone

1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 118927380) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
PubChem CID118927380
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1-c1ccc(-c2nc(-c3ccccc3)nn2C(C)=O)cc1
InChIInChI=1S/C26H20N6O2/c1-17(33)31-25(27-23(29-31)19-9-5-3-6-10-19)21-13-15-22(16-14-21)26-28-24(30-32(26)18(2)34)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyNNKITOCREXYQPP-UHFFFAOYSA-N
XLogP4.86
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone (CID 118927380) is 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2)nc1-c1ccc(-c2nc(-c3ccccc3)nn2C(C)=O)cc1.
What is the InChIKey of 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is NNKITOCREXYQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-17(33)31-25(27-23(29-31)19-9-5-3-6-10-19)21-13-15-22(16-14-21)26-28-24(30-32(26)18(2)34)20-11-7-4-8-12-20/h3-16H,1-2H3.
What are the key properties of 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone?
1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 448.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 118927380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).