2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid

C7H9N3O2S — CID 82397872

IUPAC2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2c1CSCC2
InChIInChI=1S/C7H9N3O2S/c11-7(12)3-10-6-4-13-2-1-5(6)8-9-10/h1-4H2,(H,11,12)
InChIKeyALPOHWHODYLIKU-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.15
Rot. Bonds2

About 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid

2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid (PubChem CID 82397872) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid
PubChem CID82397872
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2c1CSCC2
InChIInChI=1S/C7H9N3O2S/c11-7(12)3-10-6-4-13-2-1-5(6)8-9-10/h1-4H2,(H,11,12)
InChIKeyALPOHWHODYLIKU-UHFFFAOYSA-N
XLogP0.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid?
The IUPAC name of 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid (CID 82397872) is 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid?
The canonical SMILES for 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid is O=C(O)Cn1nnc2c1CSCC2.
What is the InChIKey of 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid?
The InChIKey is ALPOHWHODYLIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-7(12)3-10-6-4-13-2-1-5(6)8-9-10/h1-4H2,(H,11,12).
What are the key properties of 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid?
2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid has a molecular weight of 199.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid is sourced from PubChem (CID 82397872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).