3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C9H13N3O4S — CID 115337954

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCn1ncnc1CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O4S/c1-12-7(10-6-11-12)4-9(8(13)14)2-3-17(15,16)5-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyCDBQUBLZFWHLDN-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.75
Rot. Bonds3

About 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 115337954) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID115337954
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESCn1ncnc1CC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O4S/c1-12-7(10-6-11-12)4-9(8(13)14)2-3-17(15,16)5-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyCDBQUBLZFWHLDN-UHFFFAOYSA-N
XLogP-0.75
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 115337954) is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid is Cn1ncnc1CC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is CDBQUBLZFWHLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-12-7(10-6-11-12)4-9(8(13)14)2-3-17(15,16)5-9/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 115337954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).