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

C10H8ClN3O2 — CID 162404582

IUPAC5-methoxy-2-(triazol-2-yl)benzoyl chloride
SMILESCOc1ccc(-n2nccn2)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-16-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3
InChIKeyMLMYDQCBQBGTIE-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.65
Rot. Bonds3

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

5-methoxy-2-(triazol-2-yl)benzoyl chloride (PubChem CID 162404582) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-methoxy-2-(triazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name5-methoxy-2-(triazol-2-yl)benzoyl chloride
PubChem CID162404582
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-methoxy-2-(triazol-2-yl)benzoyl chloride
SMILESCOc1ccc(-n2nccn2)c(C(=O)Cl)c1
InChIInChI=1S/C10H8ClN3O2/c1-16-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3
InChIKeyMLMYDQCBQBGTIE-UHFFFAOYSA-N
XLogP1.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-(triazol-2-yl)phenyl]-phenylmethanone
CID 132521712
1-[4-methoxy-2-(triazol-2-yl)phenyl]-2-methylprop-2-en-1-one
CID 144870345
4,5-dimethyl-2-(triazol-2-yl)benzoyl chloride
CID 170985353
5-methoxy-2-methylperoxybenzoyl chloride
CID 141072137
5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
CID 84695425
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127838
[2-(5-chloro-1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118128239
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 77283417
[5-(3-methoxy-6-methylpyrazin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180963
N,N-dimethylformamide;2-fluoro-4-methoxybenzoyl chloride
CID 174542772

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(triazol-2-yl)benzoyl chloride?
The IUPAC name of 5-methoxy-2-(triazol-2-yl)benzoyl chloride (CID 162404582) is 5-methoxy-2-(triazol-2-yl)benzoyl chloride.
What is the SMILES notation for 5-methoxy-2-(triazol-2-yl)benzoyl chloride?
The canonical SMILES for 5-methoxy-2-(triazol-2-yl)benzoyl chloride is COc1ccc(-n2nccn2)c(C(=O)Cl)c1.
What is the InChIKey of 5-methoxy-2-(triazol-2-yl)benzoyl chloride?
The InChIKey is MLMYDQCBQBGTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-16-7-2-3-9(8(6-7)10(11)15)14-12-4-5-13-14/h2-6H,1H3.
What are the key properties of 5-methoxy-2-(triazol-2-yl)benzoyl chloride?
5-methoxy-2-(triazol-2-yl)benzoyl chloride has a molecular weight of 237.65 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(triazol-2-yl)benzoyl chloride is sourced from PubChem (CID 162404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).