4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

C14H22F5N3 — CID 87804473

IUPAC4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCCCCCn1nnc(C(C)(C)C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5N3/c1-5-6-7-8-9-22-11(13(15,16)14(17,18)19)10(20-21-22)12(2,3)4/h5-9H2,1-4H3
InChIKeyCYAWVBFYADNQTD-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.81
Rot. Bonds6

About 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 87804473) has the molecular formula C14H22F5N3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID87804473
Molecular FormulaC14H22F5N3
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Name4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCCCCCn1nnc(C(C)(C)C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C14H22F5N3/c1-5-6-7-8-9-22-11(13(15,16)14(17,18)19)10(20-21-22)12(2,3)4/h5-9H2,1-4H3
InChIKeyCYAWVBFYADNQTD-UHFFFAOYSA-N
XLogP4.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.81
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

4,5-ditert-butyl-1-hexyltriazole
CID 69387197
1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
CID 87804159
1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87803258
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
CID 87804685
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
CID 87804250
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (CID 87804473) is 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is CCCCCCn1nnc(C(C)(C)C)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is CYAWVBFYADNQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5N3/c1-5-6-7-8-9-22-11(13(15,16)14(17,18)19)10(20-21-22)12(2,3)4/h5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 327.34 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 87804473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).