5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile

C17H12N4O — CID 122479305

IUPAC5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCC(=O)c1cccc(-c2cccc(-c3n[nH]nc3C#N)c2)c1
InChIInChI=1S/C17H12N4O/c1-11(22)12-4-2-5-13(8-12)14-6-3-7-15(9-14)17-16(10-18)19-21-20-17/h2-9H,1H3,(H,19,20,21)
InChIKeyFFAJAXVZFFCUGQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.21
Rot. Bonds3

About 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479305) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479305
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
SMILESCC(=O)c1cccc(-c2cccc(-c3n[nH]nc3C#N)c2)c1
InChIInChI=1S/C17H12N4O/c1-11(22)12-4-2-5-13(8-12)14-6-3-7-15(9-14)17-16(10-18)19-21-20-17/h2-9H,1H3,(H,19,20,21)
InChIKeyFFAJAXVZFFCUGQ-UHFFFAOYSA-N
XLogP3.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(6-methoxypyridazin-3-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122478071
5-[3-(1-benzofuran-5-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122479316
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168
5-[3-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477829
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
1-[3-[3-(hydroxymethyl)-4-methylphenyl]phenyl]ethanone
CID 144853232
N-[3-(3-cyanopyrazin-2-yl)phenyl]acetamide
CID 50983123
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479305) is 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile is CC(=O)c1cccc(-c2cccc(-c3n[nH]nc3C#N)c2)c1.
What is the InChIKey of 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FFAJAXVZFFCUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c1-11(22)12-4-2-5-13(8-12)14-6-3-7-15(9-14)17-16(10-18)19-21-20-17/h2-9H,1H3,(H,19,20,21).
What are the key properties of 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 288.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).