2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

C14H24Cl5N3 — CID 69381735

IUPAC2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CC(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H24Cl5N3/c1-4-5-6-7-8-22-12(13(15,16)14(17,18)19)21(10-20-22)9-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyNJKSYFWGOMPSPT-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.65
Rot. Bonds8

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

2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69381735) has the molecular formula C14H24Cl5N3 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69381735
Molecular FormulaC14H24Cl5N3
Molecular Weight411.63 g/mol
Exact Mass409.04
IUPAC Name2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CC(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14H24Cl5N3/c1-4-5-6-7-8-22-12(13(15,16)14(17,18)19)21(10-20-22)9-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyNJKSYFWGOMPSPT-UHFFFAOYSA-N
XLogP5.65
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69381735) is 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN(CC(C)C)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is NJKSYFWGOMPSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl5N3/c1-4-5-6-7-8-22-12(13(15,16)14(17,18)19)21(10-20-22)9-11(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 411.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-(2-methylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).