4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole

C12H20Cl5N3 — CID 69381762

IUPAC4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl5N3/c1-5-6-20-9(11(13,14)12(15,16)17)19(8-18-20)7-10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyXQTYALNPKCSRDV-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.87
Rot. Bonds4

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

4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 69381762) has the molecular formula C12H20Cl5N3 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID69381762
Molecular FormulaC12H20Cl5N3
Molecular Weight383.58 g/mol
Exact Mass381.01
IUPAC Name4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl5N3/c1-5-6-20-9(11(13,14)12(15,16)17)19(8-18-20)7-10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyXQTYALNPKCSRDV-UHFFFAOYSA-N
XLogP4.87
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-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 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (CID 69381762) is 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is XQTYALNPKCSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl5N3/c1-5-6-20-9(11(13,14)12(15,16)17)19(8-18-20)7-10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 383.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).