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

C9H9Cl5F5N3 — CID 87804257

IUPAC4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9Cl5F5N3/c1-2-3-22-5(6(15,16)9(17,18)19)21(4-20-22)8(13,14)7(10,11)12/h4-5H,2-3H2,1H3
InChIKeyLOSDCEIIBYFMJY-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.98
Rot. Bonds4

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

4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 87804257) has the molecular formula C9H9Cl5F5N3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID87804257
Molecular FormulaC9H9Cl5F5N3
Molecular Weight431.45 g/mol
Exact Mass428.92
IUPAC Name4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9Cl5F5N3/c1-2-3-22-5(6(15,16)9(17,18)19)21(4-20-22)8(13,14)7(10,11)12/h4-5H,2-3H2,1H3
InChIKeyLOSDCEIIBYFMJY-UHFFFAOYSA-N
XLogP4.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.98
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 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (CID 87804257) is 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is LOSDCEIIBYFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl5F5N3/c1-2-3-22-5(6(15,16)9(17,18)19)21(4-20-22)8(13,14)7(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 431.45 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentachloroethyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 87804257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).