4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole

C7H8F5N3 — CID 87803530

IUPAC4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3/c1-2-3-4-5(14-15-13-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyRMELECAZPDUJAR-UHFFFAOYSA-N
MW229.15 g/mol
LogP2.41
Rot. Bonds3

About 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole

4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole (PubChem CID 87803530) has the molecular formula C7H8F5N3 and a molecular weight of 229.15 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole
PubChem CID87803530
Molecular FormulaC7H8F5N3
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3/c1-2-3-4-5(14-15-13-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15)
InChIKeyRMELECAZPDUJAR-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole with MolForge

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

Launch Full Analysis

Related Compounds

4-Hexafluoropropyl(trifluoromethyl)-1,2,3-triazole
CID 129792933
Dipropyltriazol
CID 22974743
Bisoctyltriazol
CID 57434747
4-(difluoromethyl)-5-ethyl-2H-triazole
CID 54125422
4-ethyl-5-(trifluoromethyl)-2H-triazole
CID 69382022
4-propyl-5-(trifluoromethyl)-2H-triazole
CID 69382112
4-(2,2-dimethylpropyl)-5-(trifluoromethyl)-2H-triazole
CID 69382293
4-butyl-5-fluoro-2H-triazole
CID 69382432
4-(2-methylpropyl)-5-(trifluoromethyl)-2H-triazole
CID 69383502
4-butyl-5-(trifluoromethyl)-2H-triazole
CID 69383967
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
CID 87803458
4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
CID 87803939

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole (CID 87803530) is 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole is CCCc1n[nH]nc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole?
The InChIKey is RMELECAZPDUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3/c1-2-3-4-5(14-15-13-4)6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,14,15).
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole?
4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole has a molecular weight of 229.15 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)-5-propyl-2H-triazole is sourced from PubChem (CID 87803530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).