1,4-dimethyl-5-(trichloromethyl)triazole

C5H6Cl3N3 — CID 69381485

IUPAC1,4-dimethyl-5-(trichloromethyl)triazole
SMILESCc1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3
InChIKeyWXAOOISXCOBWPS-UHFFFAOYSA-N
MW214.48 g/mol
LogP1.95
Rot. Bonds

About 1,4-dimethyl-5-(trichloromethyl)triazole

1,4-dimethyl-5-(trichloromethyl)triazole (PubChem CID 69381485) has the molecular formula C5H6Cl3N3 and a molecular weight of 214.48 g/mol. Its IUPAC name is 1,4-dimethyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name1,4-dimethyl-5-(trichloromethyl)triazole
PubChem CID69381485
Molecular FormulaC5H6Cl3N3
Molecular Weight214.48 g/mol
Exact Mass212.96
IUPAC Name1,4-dimethyl-5-(trichloromethyl)triazole
SMILESCc1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3
InChIKeyWXAOOISXCOBWPS-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.48
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(trichloromethyl)triazole?
The IUPAC name of 1,4-dimethyl-5-(trichloromethyl)triazole (CID 69381485) is 1,4-dimethyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 1,4-dimethyl-5-(trichloromethyl)triazole?
The canonical SMILES for 1,4-dimethyl-5-(trichloromethyl)triazole is Cc1nnn(C)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1,4-dimethyl-5-(trichloromethyl)triazole?
The InChIKey is WXAOOISXCOBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N3/c1-3-4(5(6,7)8)11(2)10-9-3/h1-2H3.
What are the key properties of 1,4-dimethyl-5-(trichloromethyl)triazole?
1,4-dimethyl-5-(trichloromethyl)triazole has a molecular weight of 214.48 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69381485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).