2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone

C11H10ClN3O — CID 2307365

IUPAC2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
SMILESCc1cnnn1-c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8-7-13-14-15(8)10-4-2-9(3-5-10)11(16)6-12/h2-5,7H,6H2,1H3
InChIKeyLRYIIEIEXNEZPK-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.00
Rot. Bonds3

About 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone

2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone (PubChem CID 2307365) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
PubChem CID2307365
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone
SMILESCc1cnnn1-c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C11H10ClN3O/c1-8-7-13-14-15(8)10-4-2-9(3-5-10)11(16)6-12/h2-5,7H,6H2,1H3
InChIKeyLRYIIEIEXNEZPK-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone (CID 2307365) is 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone is Cc1cnnn1-c1ccc(C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone?
The InChIKey is LRYIIEIEXNEZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8-7-13-14-15(8)10-4-2-9(3-5-10)11(16)6-12/h2-5,7H,6H2,1H3.
What are the key properties of 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone?
2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone has a molecular weight of 235.67 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(5-methyltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 2307365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).