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

C10H11Cl5F5N3 — CID 87803998

IUPAC2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl5F5N3/c1-2-3-4-23-6(7(11,12)8(13,14)15)22(5-21-23)10(19,20)9(16,17)18/h5-6H,2-4H2,1H3
InChIKeyCIIRBNJYHKCECC-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.37
Rot. Bonds5

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

2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (PubChem CID 87803998) has the molecular formula C10H11Cl5F5N3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
PubChem CID87803998
Molecular FormulaC10H11Cl5F5N3
Molecular Weight445.47 g/mol
Exact Mass442.93
IUPAC Name2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl5F5N3/c1-2-3-4-23-6(7(11,12)8(13,14)15)22(5-21-23)10(19,20)9(16,17)18/h5-6H,2-4H2,1H3
InChIKeyCIIRBNJYHKCECC-UHFFFAOYSA-N
XLogP5.37
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.37
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-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (CID 87803998) is 2-butyl-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-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is CCCCN1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The InChIKey is CIIRBNJYHKCECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl5F5N3/c1-2-3-4-23-6(7(11,12)8(13,14)15)22(5-21-23)10(19,20)9(16,17)18/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole has a molecular weight of 445.47 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87803998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).