2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid

C8H9N3O2S — CID 79273710

IUPAC2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(C)ns1
InChIInChI=1S/C8H9N3O2S/c1-3-4-11(5-7(12)13)8-9-6(2)10-14-8/h1H,4-5H2,2H3,(H,12,13)
InChIKeyYUTCBIXWRNNGQL-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.37
Rot. Bonds4

About 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid

2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79273710) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
PubChem CID79273710
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(C)ns1
InChIInChI=1S/C8H9N3O2S/c1-3-4-11(5-7(12)13)8-9-6(2)10-14-8/h1H,4-5H2,2H3,(H,12,13)
InChIKeyYUTCBIXWRNNGQL-UHFFFAOYSA-N
XLogP0.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid (CID 79273710) is 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nc(C)ns1.
What is the InChIKey of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is YUTCBIXWRNNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-3-4-11(5-7(12)13)8-9-6(2)10-14-8/h1H,4-5H2,2H3,(H,12,13).
What are the key properties of 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 211.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).