5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole

C8H7Cl8N3 — CID 87804301

IUPAC5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl8N3/c1-2-3-19-5(6(9,10)8(14,15)16)4(17-18-19)7(11,12)13/h2-3H2,1H3
InChIKeyXVOQPCYHGGPJMZ-UHFFFAOYSA-N
MW428.79 g/mol
LogP5.52
Rot. Bonds3

About 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole

5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole (PubChem CID 87804301) has the molecular formula C8H7Cl8N3 and a molecular weight of 428.79 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
PubChem CID87804301
Molecular FormulaC8H7Cl8N3
Molecular Weight428.79 g/mol
Exact Mass424.81
IUPAC Name5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl8N3/c1-2-3-19-5(6(9,10)8(14,15)16)4(17-18-19)7(11,12)13/h2-3H2,1H3
InChIKeyXVOQPCYHGGPJMZ-UHFFFAOYSA-N
XLogP5.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 55.52
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 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole?
The IUPAC name of 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole (CID 87804301) is 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole?
The canonical SMILES for 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole is CCCn1nnc(C(Cl)(Cl)Cl)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole?
The InChIKey is XVOQPCYHGGPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl8N3/c1-2-3-19-5(6(9,10)8(14,15)16)4(17-18-19)7(11,12)13/h2-3H2,1H3.
What are the key properties of 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole?
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole has a molecular weight of 428.79 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole is sourced from PubChem (CID 87804301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).