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

C9H13F2N3O4S — CID 102645007

IUPACethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(C)(=O)=O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-7(8(10)11)14(13-12-6)4-5-19(2,16)17/h8H,3-5H2,1-2H3
InChIKeyWUSLCOAHNWROMG-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.44
Rot. Bonds6

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

ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate (PubChem CID 102645007) has the molecular formula C9H13F2N3O4S and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
PubChem CID102645007
Molecular FormulaC9H13F2N3O4S
Molecular Weight297.28 g/mol
Exact Mass297.06
IUPAC Nameethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(C)(=O)=O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-7(8(10)11)14(13-12-6)4-5-19(2,16)17/h8H,3-5H2,1-2H3
InChIKeyWUSLCOAHNWROMG-UHFFFAOYSA-N
XLogP0.44
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate (CID 102645007) is ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCS(C)(=O)=O)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The InChIKey is WUSLCOAHNWROMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4S/c1-3-18-9(15)6-7(8(10)11)14(13-12-6)4-5-19(2,16)17/h8H,3-5H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate is sourced from PubChem (CID 102645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).