2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one

C15H13Cl2N3O2 — CID 5105902

IUPAC2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C15H13Cl2N3O2/c16-11-6-5-9(7-12(11)17)20-8-13(18-19-20)15(22)10-3-1-2-4-14(10)21/h5-8,10H,1-4H2
InChIKeyYYUFYBCDRIIAEY-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.52
Rot. Bonds3

About 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one

2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one (PubChem CID 5105902) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one
PubChem CID5105902
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C15H13Cl2N3O2/c16-11-6-5-9(7-12(11)17)20-8-13(18-19-20)15(22)10-3-1-2-4-14(10)21/h5-8,10H,1-4H2
InChIKeyYYUFYBCDRIIAEY-UHFFFAOYSA-N
XLogP3.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one (CID 5105902) is 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one is O=C1CCCCC1C(=O)c1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one?
The InChIKey is YYUFYBCDRIIAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c16-11-6-5-9(7-12(11)17)20-8-13(18-19-20)15(22)10-3-1-2-4-14(10)21/h5-8,10H,1-4H2.
What are the key properties of 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one?
2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one has a molecular weight of 338.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)triazole-4-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 5105902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).