2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid

C7H8N4O2S2 — CID 114351854

IUPAC2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid
SMILESCc1nnc2sc(CSCC(=O)O)nn12
InChIInChI=1S/C7H8N4O2S2/c1-4-8-9-7-11(4)10-5(15-7)2-14-3-6(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyIWMLVFGBBMXSCT-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.81
Rot. Bonds4

About 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid

2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid (PubChem CID 114351854) has the molecular formula C7H8N4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid
PubChem CID114351854
Molecular FormulaC7H8N4O2S2
Molecular Weight244.30 g/mol
Exact Mass244.01
IUPAC Name2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid
SMILESCc1nnc2sc(CSCC(=O)O)nn12
InChIInChI=1S/C7H8N4O2S2/c1-4-8-9-7-11(4)10-5(15-7)2-14-3-6(12)13/h2-3H2,1H3,(H,12,13)
InChIKeyIWMLVFGBBMXSCT-UHFFFAOYSA-N
XLogP0.81
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid (CID 114351854) is 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid is Cc1nnc2sc(CSCC(=O)O)nn12.
What is the InChIKey of 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid?
The InChIKey is IWMLVFGBBMXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S2/c1-4-8-9-7-11(4)10-5(15-7)2-14-3-6(12)13/h2-3H2,1H3,(H,12,13).
What are the key properties of 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid?
2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid has a molecular weight of 244.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 114351854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).