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

C9H9Cl5F5N3 — CID 87803481

IUPAC3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl5F5N3/c1-4(2)22-5(6(10,11)7(12,13)14)21(3-20-22)9(18,19)8(15,16)17/h3-5H,1-2H3
InChIKeyHBJGDNOHMCFZQL-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.98
Rot. Bonds3

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

3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87803481) has the molecular formula C9H9Cl5F5N3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID87803481
Molecular FormulaC9H9Cl5F5N3
Molecular Weight431.45 g/mol
Exact Mass428.92
IUPAC Name3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl5F5N3/c1-4(2)22-5(6(10,11)7(12,13)14)21(3-20-22)9(18,19)8(15,16)17/h3-5H,1-2H3
InChIKeyHBJGDNOHMCFZQL-UHFFFAOYSA-N
XLogP4.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole (CID 87803481) is 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(C(F)(F)C(F)(F)F)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is HBJGDNOHMCFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl5F5N3/c1-4(2)22-5(6(10,11)7(12,13)14)21(3-20-22)9(18,19)8(15,16)17/h3-5H,1-2H3.
What are the key properties of 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 431.45 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentachloroethyl)-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87803481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).