4-chloro-1-methyl-5-(trichloromethyl)triazole

C4H3Cl4N3 — CID 69382306

IUPAC4-chloro-1-methyl-5-(trichloromethyl)triazole
SMILESCn1nnc(Cl)c1C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl4N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyPVCPUBDRQQKXOI-UHFFFAOYSA-N
MW234.90 g/mol
LogP2.30
Rot. Bonds

About 4-chloro-1-methyl-5-(trichloromethyl)triazole

4-chloro-1-methyl-5-(trichloromethyl)triazole (PubChem CID 69382306) has the molecular formula C4H3Cl4N3 and a molecular weight of 234.90 g/mol. Its IUPAC name is 4-chloro-1-methyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-chloro-1-methyl-5-(trichloromethyl)triazole
PubChem CID69382306
Molecular FormulaC4H3Cl4N3
Molecular Weight234.90 g/mol
Exact Mass232.91
IUPAC Name4-chloro-1-methyl-5-(trichloromethyl)triazole
SMILESCn1nnc(Cl)c1C(Cl)(Cl)Cl
InChIInChI=1S/C4H3Cl4N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3
InChIKeyPVCPUBDRQQKXOI-UHFFFAOYSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.90
LogP ≤ 52.30
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 4-chloro-1-methyl-5-(trichloromethyl)triazole?
The IUPAC name of 4-chloro-1-methyl-5-(trichloromethyl)triazole (CID 69382306) is 4-chloro-1-methyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-chloro-1-methyl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-chloro-1-methyl-5-(trichloromethyl)triazole is Cn1nnc(Cl)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-1-methyl-5-(trichloromethyl)triazole?
The InChIKey is PVCPUBDRQQKXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl4N3/c1-11-2(4(6,7)8)3(5)9-10-11/h1H3.
What are the key properties of 4-chloro-1-methyl-5-(trichloromethyl)triazole?
4-chloro-1-methyl-5-(trichloromethyl)triazole has a molecular weight of 234.90 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69382306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).