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

C13H22Cl5N3 — CID 69381652

IUPAC2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl5N3/c1-5-6-7-21-10(12(14,15)13(16,17)18)20(9-19-21)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLOVAHHMDLYSUFI-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.26
Rot. Bonds5

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

2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69381652) has the molecular formula C13H22Cl5N3 and a molecular weight of 397.61 g/mol. Its IUPAC name is 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69381652
Molecular FormulaC13H22Cl5N3
Molecular Weight397.61 g/mol
Exact Mass395.03
IUPAC Name2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H22Cl5N3/c1-5-6-7-21-10(12(14,15)13(16,17)18)20(9-19-21)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLOVAHHMDLYSUFI-UHFFFAOYSA-N
XLogP5.26
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole with MolForge

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Related Compounds

4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69381652) is 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is LOVAHHMDLYSUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl5N3/c1-5-6-7-21-10(12(14,15)13(16,17)18)20(9-19-21)8-11(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 397.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).