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

C10H13F2N3O5S — CID 102645006

IUPACethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)F
InChIInChI=1S/C10H13F2N3O5S/c1-2-20-10(17)7-8(9(11)12)15(14-13-7)5-3-21(18,19)4-6(5)16/h5-6,9,16H,2-4H2,1H3
InChIKeyNVJKVNNQYSFYTK-UHFFFAOYSA-N
MW325.29 g/mol
LogP-0.28
Rot. Bonds4

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

ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate (PubChem CID 102645006) has the molecular formula C10H13F2N3O5S and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate
PubChem CID102645006
Molecular FormulaC10H13F2N3O5S
Molecular Weight325.29 g/mol
Exact Mass325.05
IUPAC Nameethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)F
InChIInChI=1S/C10H13F2N3O5S/c1-2-20-10(17)7-8(9(11)12)15(14-13-7)5-3-21(18,19)4-6(5)16/h5-6,9,16H,2-4H2,1H3
InChIKeyNVJKVNNQYSFYTK-UHFFFAOYSA-N
XLogP-0.28
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-(Methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 102643328
5-(Difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644724
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-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102644865
Ethyl 5-(difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 102644946
Ethyl 5-(difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylate
CID 102644950
Ethyl 5-(difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylate
CID 102644984
Ethyl 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
CID 102644989

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate (CID 102645006) is ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The InChIKey is NVJKVNNQYSFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O5S/c1-2-20-10(17)7-8(9(11)12)15(14-13-7)5-3-21(18,19)4-6(5)16/h5-6,9,16H,2-4H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate has a molecular weight of 325.29 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 102645006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).