ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate

C11H17F2N3O2S — CID 102644984

IUPACethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCSCC)c1C(F)F
InChIInChI=1S/C11H17F2N3O2S/c1-3-18-11(17)8-9(10(12)13)16(15-14-8)6-5-7-19-4-2/h10H,3-7H2,1-2H3
InChIKeyHYTKBXIOAWQDCK-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.54
Rot. Bonds8

About ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate (PubChem CID 102644984) has the molecular formula C11H17F2N3O2S and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate
PubChem CID102644984
Molecular FormulaC11H17F2N3O2S
Molecular Weight293.34 g/mol
Exact Mass293.10
IUPAC Nameethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCSCC)c1C(F)F
InChIInChI=1S/C11H17F2N3O2S/c1-3-18-11(17)8-9(10(12)13)16(15-14-8)6-5-7-19-4-2/h10H,3-7H2,1-2H3
InChIKeyHYTKBXIOAWQDCK-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.54
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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Related Compounds

Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701
Ethyl 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680737
Ethyl 1-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680745
Ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680748
Ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67022996
Ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023016
Ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
CID 67023018
Ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697242
Ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697243
Ethyl 1-(2-ethoxy-2-oxo-ethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 91926415
Ethyl 5-(difluoromethyl)-1-methyltriazole-4-carboxylate
CID 102644904
Ethyl 5-(difluoromethyl)-1-ethyltriazole-4-carboxylate
CID 102644905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate (CID 102644984) is ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCSCC)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate?
The InChIKey is HYTKBXIOAWQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2S/c1-3-18-11(17)8-9(10(12)13)16(15-14-8)6-5-7-19-4-2/h10H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 102644984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).