1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one

C11H9ClN4O3 — CID 62023627

IUPAC1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H9ClN4O3/c1-7(15-6-13-11(14-15)16(18)19)10(17)8-2-4-9(12)5-3-8/h2-7H,1H3
InChIKeyZKYDCXSJCZRRNX-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.28
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one

1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one (PubChem CID 62023627) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
PubChem CID62023627
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H9ClN4O3/c1-7(15-6-13-11(14-15)16(18)19)10(17)8-2-4-9(12)5-3-8/h2-7H,1H3
InChIKeyZKYDCXSJCZRRNX-UHFFFAOYSA-N
XLogP2.28
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.28
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'}

Analyze 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one (CID 62023627) is 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)c1ccc(Cl)cc1)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is ZKYDCXSJCZRRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-7(15-6-13-11(14-15)16(18)19)10(17)8-2-4-9(12)5-3-8/h2-7H,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one?
1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 280.67 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 62023627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).