1-(4-ethylphenyl)triazole-4-carbonyl chloride

C11H10ClN3O — CID 91895179

IUPAC1-(4-ethylphenyl)triazole-4-carbonyl chloride
SMILESCCc1ccc(-n2cc(C(=O)Cl)nn2)cc1
InChIInChI=1S/C11H10ClN3O/c1-2-8-3-5-9(6-4-8)15-7-10(11(12)16)13-14-15/h3-7H,2H2,1H3
InChIKeyYYPCTPLJQMNAFT-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-ethylphenyl)triazole-4-carbonyl chloride

1-(4-ethylphenyl)triazole-4-carbonyl chloride (PubChem CID 91895179) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-(4-ethylphenyl)triazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(4-ethylphenyl)triazole-4-carbonyl chloride
PubChem CID91895179
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-(4-ethylphenyl)triazole-4-carbonyl chloride
SMILESCCc1ccc(-n2cc(C(=O)Cl)nn2)cc1
InChIInChI=1S/C11H10ClN3O/c1-2-8-3-5-9(6-4-8)15-7-10(11(12)16)13-14-15/h3-7H,2H2,1H3
InChIKeyYYPCTPLJQMNAFT-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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 1-(4-ethylphenyl)triazole-4-carbonyl chloride?
The IUPAC name of 1-(4-ethylphenyl)triazole-4-carbonyl chloride (CID 91895179) is 1-(4-ethylphenyl)triazole-4-carbonyl chloride.
What is the SMILES notation for 1-(4-ethylphenyl)triazole-4-carbonyl chloride?
The canonical SMILES for 1-(4-ethylphenyl)triazole-4-carbonyl chloride is CCc1ccc(-n2cc(C(=O)Cl)nn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)triazole-4-carbonyl chloride?
The InChIKey is YYPCTPLJQMNAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-2-8-3-5-9(6-4-8)15-7-10(11(12)16)13-14-15/h3-7H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)triazole-4-carbonyl chloride?
1-(4-ethylphenyl)triazole-4-carbonyl chloride has a molecular weight of 235.67 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)triazole-4-carbonyl chloride is sourced from PubChem (CID 91895179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).