ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate

C12H18F3N3O2 — CID 103104654

IUPACethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCCCCCn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-3-5-6-7-8-18-10(12(13,14)15)9(16-17-18)11(19)20-4-2/h3-8H2,1-2H3
InChIKeyAYKKJIFQQRXSRP-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.05
Rot. Bonds7

About ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 103104654) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID103104654
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nameethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCCCCCn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-3-5-6-7-8-18-10(12(13,14)15)9(16-17-18)11(19)20-4-2/h3-8H2,1-2H3
InChIKeyAYKKJIFQQRXSRP-UHFFFAOYSA-N
XLogP3.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104727
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 103104654) is ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate is CCCCCCn1nnc(C(=O)OCC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is AYKKJIFQQRXSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-3-5-6-7-8-18-10(12(13,14)15)9(16-17-18)11(19)20-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103104654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).