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

C7H5Cl5F5N3 — CID 87803336

IUPAC2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl5F5N3/c1-19-3(4(8,9)5(10,11)12)20(2-18-19)7(16,17)6(13,14)15/h2-3H,1H3
InChIKeyGGHHKNMGIDXITI-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.20
Rot. Bonds2

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

2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (PubChem CID 87803336) has the molecular formula C7H5Cl5F5N3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
PubChem CID87803336
Molecular FormulaC7H5Cl5F5N3
Molecular Weight403.39 g/mol
Exact Mass400.88
IUPAC Name2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H5Cl5F5N3/c1-19-3(4(8,9)5(10,11)12)20(2-18-19)7(16,17)6(13,14)15/h2-3H,1H3
InChIKeyGGHHKNMGIDXITI-UHFFFAOYSA-N
XLogP4.20
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.20
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-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (CID 87803336) is 2-methyl-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-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is CN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The InChIKey is GGHHKNMGIDXITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl5F5N3/c1-19-3(4(8,9)5(10,11)12)20(2-18-19)7(16,17)6(13,14)15/h2-3H,1H3.
What are the key properties of 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole has a molecular weight of 403.39 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87803336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).