4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole

C9H7Cl5F5N3 — CID 87804685

IUPAC4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
SMILESCCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7Cl5F5N3/c1-2-3-22-5(7(15,16)9(17,18)19)4(20-21-22)6(10,11)8(12,13)14/h2-3H2,1H3
InChIKeyBALPIJSCNUPKFF-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.34
Rot. Bonds4

About 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole

4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole (PubChem CID 87804685) has the molecular formula C9H7Cl5F5N3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
PubChem CID87804685
Molecular FormulaC9H7Cl5F5N3
Molecular Weight429.43 g/mol
Exact Mass426.90
IUPAC Name4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
SMILESCCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7Cl5F5N3/c1-2-3-22-5(7(15,16)9(17,18)19)4(20-21-22)6(10,11)8(12,13)14/h2-3H2,1H3
InChIKeyBALPIJSCNUPKFF-UHFFFAOYSA-N
XLogP5.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole?
The IUPAC name of 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole (CID 87804685) is 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole.
What is the SMILES notation for 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole?
The canonical SMILES for 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole is CCCn1nnc(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)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole?
The InChIKey is BALPIJSCNUPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl5F5N3/c1-2-3-22-5(7(15,16)9(17,18)19)4(20-21-22)6(10,11)8(12,13)14/h2-3H2,1H3.
What are the key properties of 4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole?
4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole has a molecular weight of 429.43 g/mol, XLogP of 5.34, 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)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole is sourced from PubChem (CID 87804685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).