3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole

C11H13F8N3 — CID 150282244

IUPAC3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F
InChIInChI=1S/C11H13F8N3/c1-2-3-4-5-6-7-20-21-8(22(7)11(17,18)19)9(12,13)10(14,15)16/h2-6H2,1H3
InChIKeyGFVLNBMCHRLRII-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.53
Rot. Bonds6

About 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole

3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 150282244) has the molecular formula C11H13F8N3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID150282244
Molecular FormulaC11H13F8N3
Molecular Weight339.23 g/mol
Exact Mass339.10
IUPAC Name3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F
InChIInChI=1S/C11H13F8N3/c1-2-3-4-5-6-7-20-21-8(22(7)11(17,18)19)9(12,13)10(14,15)16/h2-6H2,1H3
InChIKeyGFVLNBMCHRLRII-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-4,5-dimethyl-1,2,4-triazole
CID 123138478
3-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
6-Ethyl-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 176983728

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole (CID 150282244) is 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole is CCCCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F.
What is the InChIKey of 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is GFVLNBMCHRLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F8N3/c1-2-3-4-5-6-7-20-21-8(22(7)11(17,18)19)9(12,13)10(14,15)16/h2-6H2,1H3.
What are the key properties of 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 339.23 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 150282244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).