1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone

C22H19N3O — CID 4169133

IUPAC1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H19N3O/c1-17(26)21-23-25(20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)24(21)19-13-7-3-8-14-19/h2-16,22H,1H3
InChIKeyITMWOAQPJMNDKV-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.61
Rot. Bonds4

About 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone

1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone (PubChem CID 4169133) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone
PubChem CID4169133
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H19N3O/c1-17(26)21-23-25(20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)24(21)19-13-7-3-8-14-19/h2-16,22H,1H3
InChIKeyITMWOAQPJMNDKV-UHFFFAOYSA-N
XLogP4.61
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone (CID 4169133) is 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is ITMWOAQPJMNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-17(26)21-23-25(20-15-9-4-10-16-20)22(18-11-5-2-6-12-18)24(21)19-13-7-3-8-14-19/h2-16,22H,1H3.
What are the key properties of 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone?
1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 341.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-triphenyl-3H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 4169133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).