4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride

C11H10ClN3O — CID 170985353

IUPAC4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride
SMILESCc1cc(C(=O)Cl)c(-n2nccn2)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-5-9(11(12)16)10(6-8(7)2)15-13-3-4-14-15/h3-6H,1-2H3
InChIKeyMRDRIAZZGXLCMW-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.26
Rot. Bonds2

About 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride

4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride (PubChem CID 170985353) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride
PubChem CID170985353
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride
SMILESCc1cc(C(=O)Cl)c(-n2nccn2)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-5-9(11(12)16)10(6-8(7)2)15-13-3-4-14-15/h3-6H,1-2H3
InChIKeyMRDRIAZZGXLCMW-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride?
The IUPAC name of 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride (CID 170985353) is 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride.
What is the SMILES notation for 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride?
The canonical SMILES for 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride is Cc1cc(C(=O)Cl)c(-n2nccn2)cc1C.
What is the InChIKey of 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride?
The InChIKey is MRDRIAZZGXLCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-5-9(11(12)16)10(6-8(7)2)15-13-3-4-14-15/h3-6H,1-2H3.
What are the key properties of 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride?
4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride has a molecular weight of 235.67 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride is sourced from PubChem (CID 170985353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).