1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone

C16H12N4O3 — CID 2319736

IUPAC1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N4O3/c1-11(21)12-2-6-14(7-3-12)19-16(10-17-18-19)13-4-8-15(9-5-13)20(22)23/h2-10H,1H3
InChIKeyZHOKERRKGCYCHX-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone

1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone (PubChem CID 2319736) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone
PubChem CID2319736
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N4O3/c1-11(21)12-2-6-14(7-3-12)19-16(10-17-18-19)13-4-8-15(9-5-13)20(22)23/h2-10H,1H3
InChIKeyZHOKERRKGCYCHX-UHFFFAOYSA-N
XLogP3.05
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone (CID 2319736) is 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone?
The InChIKey is ZHOKERRKGCYCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-11(21)12-2-6-14(7-3-12)19-16(10-17-18-19)13-4-8-15(9-5-13)20(22)23/h2-10H,1H3.
What are the key properties of 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone?
1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone has a molecular weight of 308.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-nitrophenyl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 2319736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).