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

C8H11N3O4S — CID 62054722

IUPAC1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N3O4S/c1-5-7(8(12)13)9-10-11(5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3,(H,12,13)
InChIKeyDOUASSAPAXIJTL-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.36
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid (PubChem CID 62054722) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
PubChem CID62054722
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N3O4S/c1-5-7(8(12)13)9-10-11(5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3,(H,12,13)
InChIKeyDOUASSAPAXIJTL-UHFFFAOYSA-N
XLogP-0.36
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid (CID 62054722) is 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is DOUASSAPAXIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-5-7(8(12)13)9-10-11(5)6-2-3-16(14,15)4-6/h6H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).