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

C7H7Cl5F3N3 — CID 87804299

IUPAC2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5F3N3/c1-2-18-4(5(8,9)6(10,11)12)17(3-16-18)7(13,14)15/h3-4H,2H2,1H3
InChIKeyWYDXQSOIXVAXKO-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.96
Rot. Bonds2

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

2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 87804299) has the molecular formula C7H7Cl5F3N3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID87804299
Molecular FormulaC7H7Cl5F3N3
Molecular Weight367.41 g/mol
Exact Mass364.90
IUPAC Name2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5F3N3/c1-2-18-4(5(8,9)6(10,11)12)17(3-16-18)7(13,14)15/h3-4H,2H2,1H3
InChIKeyWYDXQSOIXVAXKO-UHFFFAOYSA-N
XLogP3.96
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 87804299) is 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole is CCN1N=CN(C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is WYDXQSOIXVAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl5F3N3/c1-2-18-4(5(8,9)6(10,11)12)17(3-16-18)7(13,14)15/h3-4H,2H2,1H3.
What are the key properties of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 367.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).