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

C12H20Cl5N3 — CID 69386023

IUPAC4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CC)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl5N3/c1-3-5-6-7-8-20-10(19(4-2)9-18-20)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3
InChIKeyHTFYYJFNBDYEHZ-UHFFFAOYSA-N
MW383.58 g/mol
LogP5.02
Rot. Bonds7

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

4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69386023) has the molecular formula C12H20Cl5N3 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69386023
Molecular FormulaC12H20Cl5N3
Molecular Weight383.58 g/mol
Exact Mass381.01
IUPAC Name4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CC)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl5N3/c1-3-5-6-7-8-20-10(19(4-2)9-18-20)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3
InChIKeyHTFYYJFNBDYEHZ-UHFFFAOYSA-N
XLogP5.02
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.02
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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Related Compounds

2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69386023) is 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN(CC)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is HTFYYJFNBDYEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl5N3/c1-3-5-6-7-8-20-10(19(4-2)9-18-20)11(13,14)12(15,16)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 383.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69386023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).