4-propyl-5-(trichloromethyl)-2H-triazole

C6H8Cl3N3 — CID 69382744

IUPAC4-propyl-5-(trichloromethyl)-2H-triazole
SMILESCCCc1n[nH]nc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N3/c1-2-3-4-5(6(7,8)9)11-12-10-4/h2-3H2,1H3,(H,10,11,12)
InChIKeyYIAIJJVLSLZWSY-UHFFFAOYSA-N
MW228.51 g/mol
LogP2.58
Rot. Bonds2

About 4-propyl-5-(trichloromethyl)-2H-triazole

4-propyl-5-(trichloromethyl)-2H-triazole (PubChem CID 69382744) has the molecular formula C6H8Cl3N3 and a molecular weight of 228.51 g/mol. Its IUPAC name is 4-propyl-5-(trichloromethyl)-2H-triazole.

Molecular Properties

Compound Name4-propyl-5-(trichloromethyl)-2H-triazole
PubChem CID69382744
Molecular FormulaC6H8Cl3N3
Molecular Weight228.51 g/mol
Exact Mass226.98
IUPAC Name4-propyl-5-(trichloromethyl)-2H-triazole
SMILESCCCc1n[nH]nc1C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N3/c1-2-3-4-5(6(7,8)9)11-12-10-4/h2-3H2,1H3,(H,10,11,12)
InChIKeyYIAIJJVLSLZWSY-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propyl-5-(trichloromethyl)-2H-triazole?
The IUPAC name of 4-propyl-5-(trichloromethyl)-2H-triazole (CID 69382744) is 4-propyl-5-(trichloromethyl)-2H-triazole.
What is the SMILES notation for 4-propyl-5-(trichloromethyl)-2H-triazole?
The canonical SMILES for 4-propyl-5-(trichloromethyl)-2H-triazole is CCCc1n[nH]nc1C(Cl)(Cl)Cl.
What is the InChIKey of 4-propyl-5-(trichloromethyl)-2H-triazole?
The InChIKey is YIAIJJVLSLZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3N3/c1-2-3-4-5(6(7,8)9)11-12-10-4/h2-3H2,1H3,(H,10,11,12).
What are the key properties of 4-propyl-5-(trichloromethyl)-2H-triazole?
4-propyl-5-(trichloromethyl)-2H-triazole has a molecular weight of 228.51 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5-(trichloromethyl)-2H-triazole is sourced from PubChem (CID 69382744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).