1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid

C8H11N3O5S — CID 62054381

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H11N3O5S/c1-4-7(8(13)14)9-10-11(4)5-2-17(15,16)3-6(5)12/h5-6,12H,2-3H2,1H3,(H,13,14)
InChIKeyFKLJYTUKYYESBW-UHFFFAOYSA-N
MW261.26 g/mol
LogP-1.38
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 62054381) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID62054381
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H11N3O5S/c1-4-7(8(13)14)9-10-11(4)5-2-17(15,16)3-6(5)12/h5-6,12H,2-3H2,1H3,(H,13,14)
InChIKeyFKLJYTUKYYESBW-UHFFFAOYSA-N
XLogP-1.38
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
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-(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-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102644865
Ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102645006
1-(2-Propan-2-ylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729270
1-(2-Propylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729271
1-(2-Tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729272

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid (CID 62054381) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1C1CS(=O)(=O)CC1O.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is FKLJYTUKYYESBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c1-4-7(8(13)14)9-10-11(4)5-2-17(15,16)3-6(5)12/h5-6,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).