1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one

C11H10ClN3O — CID 117167684

IUPAC1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O/c1-8(16)6-10-7-15(14-13-10)11-4-2-9(12)3-5-11/h2-5,7H,6H2,1H3
InChIKeyHDXQXKLMLAPLJM-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.05
Rot. Bonds3

About 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one

1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one (PubChem CID 117167684) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
PubChem CID117167684
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O/c1-8(16)6-10-7-15(14-13-10)11-4-2-9(12)3-5-11/h2-5,7H,6H2,1H3
InChIKeyHDXQXKLMLAPLJM-UHFFFAOYSA-N
XLogP2.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one (CID 117167684) is 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one is CC(=O)Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one?
The InChIKey is HDXQXKLMLAPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8(16)6-10-7-15(14-13-10)11-4-2-9(12)3-5-11/h2-5,7H,6H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one?
1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one has a molecular weight of 235.67 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one is sourced from PubChem (CID 117167684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).