5-methyl-2-(triazol-2-yl)benzoyl chloride

C10H8ClN3O — CID 58468226

IUPAC5-methyl-2-(triazol-2-yl)benzoyl chloride
SMILESCc1ccc(-n2nccn2)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClN3O/c1-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3
InChIKeyVRGJQQHZKMGJKH-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.95
Rot. Bonds2

About 5-methyl-2-(triazol-2-yl)benzoyl chloride

5-methyl-2-(triazol-2-yl)benzoyl chloride (PubChem CID 58468226) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 5-methyl-2-(triazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name5-methyl-2-(triazol-2-yl)benzoyl chloride
PubChem CID58468226
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name5-methyl-2-(triazol-2-yl)benzoyl chloride
SMILESCc1ccc(-n2nccn2)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClN3O/c1-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3
InChIKeyVRGJQQHZKMGJKH-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.95
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 5-methyl-2-(triazol-2-yl)benzoyl chloride?
The IUPAC name of 5-methyl-2-(triazol-2-yl)benzoyl chloride (CID 58468226) is 5-methyl-2-(triazol-2-yl)benzoyl chloride.
What is the SMILES notation for 5-methyl-2-(triazol-2-yl)benzoyl chloride?
The canonical SMILES for 5-methyl-2-(triazol-2-yl)benzoyl chloride is Cc1ccc(-n2nccn2)c(C(=O)Cl)c1.
What is the InChIKey of 5-methyl-2-(triazol-2-yl)benzoyl chloride?
The InChIKey is VRGJQQHZKMGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3.
What are the key properties of 5-methyl-2-(triazol-2-yl)benzoyl chloride?
5-methyl-2-(triazol-2-yl)benzoyl chloride has a molecular weight of 221.65 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(triazol-2-yl)benzoyl chloride is sourced from PubChem (CID 58468226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).