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

C9H9F8N3 — CID 151682538

IUPAC3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F
InChIInChI=1S/C9H9F8N3/c1-2-3-4-5-18-19-6(20(5)9(15,16)17)7(10,11)8(12,13)14/h2-4H2,1H3
InChIKeyRAVNPNHFZJRAHT-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.75
Rot. Bonds4

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

3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 151682538) has the molecular formula C9H9F8N3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID151682538
Molecular FormulaC9H9F8N3
Molecular Weight311.18 g/mol
Exact Mass311.07
IUPAC Name3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F
InChIInChI=1S/C9H9F8N3/c1-2-3-4-5-18-19-6(20(5)9(15,16)17)7(10,11)8(12,13)14/h2-4H2,1H3
InChIKeyRAVNPNHFZJRAHT-UHFFFAOYSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
5-butyl-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazole
CID 21898537
5-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole
CID 21899031
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole (CID 151682538) is 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole is CCCCc1nnc(C(F)(F)C(F)(F)F)n1C(F)(F)F.
What is the InChIKey of 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is RAVNPNHFZJRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8N3/c1-2-3-4-5-18-19-6(20(5)9(15,16)17)7(10,11)8(12,13)14/h2-4H2,1H3.
What are the key properties of 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole?
3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 311.18 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 151682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).