1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride

C12H3Cl8N3O3 — CID 87609850

IUPAC1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride
SMILESO=C(Cl)C(=O)Cl.O=C(Cl)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H3Cl6N3O.C2Cl2O2/c11-5-2-1-4(3-6(5)12)19-9(10(14,15)16)17-8(18-19)7(13)20;3-1(5)2(4)6/h1-3H;
InChIKeyPZCDVKLGELBMBV-UHFFFAOYSA-N
MW520.80 g/mol
LogP5.30
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride

1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride (PubChem CID 87609850) has the molecular formula C12H3Cl8N3O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride
PubChem CID87609850
Molecular FormulaC12H3Cl8N3O3
Molecular Weight520.80 g/mol
Exact Mass516.77
IUPAC Name1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride
SMILESO=C(Cl)C(=O)Cl.O=C(Cl)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C10H3Cl6N3O.C2Cl2O2/c11-5-2-1-4(3-6(5)12)19-9(10(14,15)16)17-8(18-19)7(13)20;3-1(5)2(4)6/h1-3H;
InChIKeyPZCDVKLGELBMBV-UHFFFAOYSA-N
XLogP5.30
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride (CID 87609850) is 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride is O=C(Cl)C(=O)Cl.O=C(Cl)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride?
The InChIKey is PZCDVKLGELBMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl6N3O.C2Cl2O2/c11-5-2-1-4(3-6(5)12)19-9(10(14,15)16)17-8(18-19)7(13)20;3-1(5)2(4)6/h1-3H;.
What are the key properties of 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride?
1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride has a molecular weight of 520.80 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carbonyl chloride;oxalyl dichloride is sourced from PubChem (CID 87609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).