2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone

C16H12N4O3 — CID 118732532

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H12N4O3/c21-15(10-19-11-17-16(18-19)20(22)23)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyGQKWJQQAEFDPNU-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.74
Rot. Bonds5

About 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone

2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone (PubChem CID 118732532) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone
PubChem CID118732532
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H12N4O3/c21-15(10-19-11-17-16(18-19)20(22)23)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyGQKWJQQAEFDPNU-UHFFFAOYSA-N
XLogP2.74
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
Ethanone, 1-[1,1'-biphenyl]-4-yl-2-(1H-1,2,4-triazol-1-yl)-
CID 13603196
1-(5,6,7,8-Tetrahydronaphthalen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580481
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzamide
CID 60155564
2-(3-nitro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 683551
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
1-(4-Benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580493
1-(4-Fluorophenyl)-2-(1H-1,2,4-triazole-1-yl)ethanone
CID 10420476
1-phenyl-2-(1H-1,2,4-triazol-1-yl)pentan-1-one
CID 666101
4-biphenylyl[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone
CID 16189008
1-(2,4-Difluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 60974663

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone (CID 118732532) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone?
The InChIKey is GQKWJQQAEFDPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15(10-19-11-17-16(18-19)20(22)23)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone has a molecular weight of 308.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 118732532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).