1-benzyltriazole-4-carbonyl chloride

C10H8ClN3O — CID 87720228

IUPAC1-benzyltriazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8ClN3O/c11-10(15)9-7-14(13-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPLHUXJVYDINCQJ-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.71
Rot. Bonds3

About 1-benzyltriazole-4-carbonyl chloride

1-benzyltriazole-4-carbonyl chloride (PubChem CID 87720228) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-benzyltriazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-benzyltriazole-4-carbonyl chloride
PubChem CID87720228
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-benzyltriazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8ClN3O/c11-10(15)9-7-14(13-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPLHUXJVYDINCQJ-UHFFFAOYSA-N
XLogP1.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.71
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-benzyltriazole-4-carbonyl chloride?
The IUPAC name of 1-benzyltriazole-4-carbonyl chloride (CID 87720228) is 1-benzyltriazole-4-carbonyl chloride.
What is the SMILES notation for 1-benzyltriazole-4-carbonyl chloride?
The canonical SMILES for 1-benzyltriazole-4-carbonyl chloride is O=C(Cl)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyltriazole-4-carbonyl chloride?
The InChIKey is PLHUXJVYDINCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-10(15)9-7-14(13-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyltriazole-4-carbonyl chloride?
1-benzyltriazole-4-carbonyl chloride has a molecular weight of 221.65 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyltriazole-4-carbonyl chloride is sourced from PubChem (CID 87720228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).