2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

C6H8Cl5N3 — CID 69381471

IUPAC2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl5N3/c1-4-13(2)12-3-14(4)6(10,11)5(7,8)9/h3-4H,1-2H3
InChIKeyZGPYADAWYZYQPY-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.02
Rot. Bonds1

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

2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69381471) has the molecular formula C6H8Cl5N3 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69381471
Molecular FormulaC6H8Cl5N3
Molecular Weight299.42 g/mol
Exact Mass296.92
IUPAC Name2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl5N3/c1-4-13(2)12-3-14(4)6(10,11)5(7,8)9/h3-4H,1-2H3
InChIKeyZGPYADAWYZYQPY-UHFFFAOYSA-N
XLogP3.02
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.02
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 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-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 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69381471) is 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is ZGPYADAWYZYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl5N3/c1-4-13(2)12-3-14(4)6(10,11)5(7,8)9/h3-4H,1-2H3.
What are the key properties of 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 299.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).