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

C8H7Cl5F5N3 — CID 87803602

IUPAC2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl5F5N3/c1-2-21-4(5(9,10)6(11,12)13)20(3-19-21)8(17,18)7(14,15)16/h3-4H,2H2,1H3
InChIKeySHGJONKKRXBPQB-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.59
Rot. Bonds3

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

2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (PubChem CID 87803602) has the molecular formula C8H7Cl5F5N3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
PubChem CID87803602
Molecular FormulaC8H7Cl5F5N3
Molecular Weight417.42 g/mol
Exact Mass414.90
IUPAC Name2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl5F5N3/c1-2-21-4(5(9,10)6(11,12)13)20(3-19-21)8(17,18)7(14,15)16/h3-4H,2H2,1H3
InChIKeySHGJONKKRXBPQB-UHFFFAOYSA-N
XLogP4.59
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.59
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'}, {'alert_name': 'Perfluorinated_chain', '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-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (CID 87803602) is 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is CCN1N=CN(C(F)(F)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-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The InChIKey is SHGJONKKRXBPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl5F5N3/c1-2-21-4(5(9,10)6(11,12)13)20(3-19-21)8(17,18)7(14,15)16/h3-4H,2H2,1H3.
What are the key properties of 2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
2-ethyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole has a molecular weight of 417.42 g/mol, XLogP of 4.59, 3 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-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87803602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).