ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate

C10H15F2N3O2S — CID 102644946

IUPACethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSCC)c1C(F)F
InChIInChI=1S/C10H15F2N3O2S/c1-3-17-10(16)7-8(9(11)12)15(14-13-7)5-6-18-4-2/h9H,3-6H2,1-2H3
InChIKeyBYKRUHSMNWBFQV-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.15
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate (PubChem CID 102644946) has the molecular formula C10H15F2N3O2S and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
PubChem CID102644946
Molecular FormulaC10H15F2N3O2S
Molecular Weight279.31 g/mol
Exact Mass279.09
IUPAC Nameethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSCC)c1C(F)F
InChIInChI=1S/C10H15F2N3O2S/c1-3-17-10(16)7-8(9(11)12)15(14-13-7)5-6-18-4-2/h9H,3-6H2,1-2H3
InChIKeyBYKRUHSMNWBFQV-UHFFFAOYSA-N
XLogP2.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate (CID 102644946) is ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCSCC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate?
The InChIKey is BYKRUHSMNWBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2S/c1-3-17-10(16)7-8(9(11)12)15(14-13-7)5-6-18-4-2/h9H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate is sourced from PubChem (CID 102644946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).