5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid

C8H11N3O4S — CID 115045558

IUPAC5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H11N3O4S/c12-8(13)7-9-6(10-11-7)5-1-3-16(14,15)4-2-5/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyUNBQAHNNMNVXEJ-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.20
Rot. Bonds2

About 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid

5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 115045558) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID115045558
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H11N3O4S/c12-8(13)7-9-6(10-11-7)5-1-3-16(14,15)4-2-5/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyUNBQAHNNMNVXEJ-UHFFFAOYSA-N
XLogP-0.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid (CID 115045558) is 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is UNBQAHNNMNVXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c12-8(13)7-9-6(10-11-7)5-1-3-16(14,15)4-2-5/h5H,1-4H2,(H,12,13)(H,9,10,11).
What are the key properties of 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 115045558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).