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

C10H15F2N3O4S — CID 102644989

IUPACethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(C)(=O)=O)c1C(F)F
InChIInChI=1S/C10H15F2N3O4S/c1-3-19-10(16)7-8(9(11)12)15(14-13-7)5-4-6-20(2,17)18/h9H,3-6H2,1-2H3
InChIKeyCHIDUBGWWUIQHA-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.83
Rot. Bonds7

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

ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate (PubChem CID 102644989) has the molecular formula C10H15F2N3O4S and a molecular weight of 311.31 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
PubChem CID102644989
Molecular FormulaC10H15F2N3O4S
Molecular Weight311.31 g/mol
Exact Mass311.08
IUPAC Nameethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(C)(=O)=O)c1C(F)F
InChIInChI=1S/C10H15F2N3O4S/c1-3-19-10(16)7-8(9(11)12)15(14-13-7)5-4-6-20(2,17)18/h9H,3-6H2,1-2H3
InChIKeyCHIDUBGWWUIQHA-UHFFFAOYSA-N
XLogP0.83
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.83
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-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate (CID 102644989) is ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCS(C)(=O)=O)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The InChIKey is CHIDUBGWWUIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O4S/c1-3-19-10(16)7-8(9(11)12)15(14-13-7)5-4-6-20(2,17)18/h9H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 0.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 102644989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).