ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate

C11H16F3N3O2 — CID 83231692

IUPACethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-3-19-10(18)9-16-15-8(2)17(9)7-5-4-6-11(12,13)14/h3-7H2,1-2H3
InChIKeyITFSTBKZNSOPPH-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.50
Rot. Bonds6

About ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate (PubChem CID 83231692) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate
PubChem CID83231692
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nameethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-3-19-10(18)9-16-15-8(2)17(9)7-5-4-6-11(12,13)14/h3-7H2,1-2H3
InChIKeyITFSTBKZNSOPPH-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate (CID 83231692) is ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CCCCC(F)(F)F.
What is the InChIKey of ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is ITFSTBKZNSOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-3-19-10(18)9-16-15-8(2)17(9)7-5-4-6-11(12,13)14/h3-7H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).