2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole

C6H5Cl8N3 — CID 87804933

IUPAC2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl8N3/c1-16-3(4(7,8)5(9,10)11)17(2-15-16)6(12,13)14/h2-3H,1H3
InChIKeyLAYIOZBHGOWRMP-UHFFFAOYSA-N
MW402.75 g/mol
LogP4.38
Rot. Bonds1

About 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole

2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 87804933) has the molecular formula C6H5Cl8N3 and a molecular weight of 402.75 g/mol. Its IUPAC name is 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID87804933
Molecular FormulaC6H5Cl8N3
Molecular Weight402.75 g/mol
Exact Mass398.80
IUPAC Name2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl8N3/c1-16-3(4(7,8)5(9,10)11)17(2-15-16)6(12,13)14/h2-3H,1H3
InChIKeyLAYIOZBHGOWRMP-UHFFFAOYSA-N
XLogP4.38
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole (CID 87804933) is 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole is CN1N=CN(C(Cl)(Cl)Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is LAYIOZBHGOWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl8N3/c1-16-3(4(7,8)5(9,10)11)17(2-15-16)6(12,13)14/h2-3H,1H3.
What are the key properties of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole?
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 402.75 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).