ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate

C10H13F2N3O4S — CID 102644865

IUPACethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C10H13F2N3O4S/c1-2-19-10(16)7-8(9(11)12)15(14-13-7)6-3-4-20(17,18)5-6/h6,9H,2-5H2,1H3
InChIKeyBVLWHXWXXANMMB-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.75
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate (PubChem CID 102644865) has the molecular formula C10H13F2N3O4S and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
PubChem CID102644865
Molecular FormulaC10H13F2N3O4S
Molecular Weight309.29 g/mol
Exact Mass309.06
IUPAC Nameethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C10H13F2N3O4S/c1-2-19-10(16)7-8(9(11)12)15(14-13-7)6-3-4-20(17,18)5-6/h6,9H,2-5H2,1H3
InChIKeyBVLWHXWXXANMMB-UHFFFAOYSA-N
XLogP0.75
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 6,7-dihydro-4H-[1,2,3]triazolo[5,1-C][1,4]thiazine-3-carboxylate 5,5-dioxide
CID 154708497
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642895
1-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909
Methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 102643657
5-(Difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644724
5-(Difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102644759
5-(Difluoromethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644773
Ethyl 5-(difluoromethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 102644837
Ethyl 5-(difluoromethyl)-1-propan-2-yltriazole-4-carboxylate
CID 102644868
Ethyl 5-(difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 102644893
Ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 102644924

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate (CID 102644865) is ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The InChIKey is BVLWHXWXXANMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O4S/c1-2-19-10(16)7-8(9(11)12)15(14-13-7)6-3-4-20(17,18)5-6/h6,9H,2-5H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 102644865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).