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

C10H13N3O2S — CID 79273708

IUPAC2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(CCC)ns1
InChIInChI=1S/C10H13N3O2S/c1-3-5-8-11-10(16-12-8)13(6-4-2)7-9(14)15/h2H,3,5-7H2,1H3,(H,14,15)
InChIKeyAMAVFOSICCHGMJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.01
Rot. Bonds6

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

2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79273708) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
PubChem CID79273708
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nc(CCC)ns1
InChIInChI=1S/C10H13N3O2S/c1-3-5-8-11-10(16-12-8)13(6-4-2)7-9(14)15/h2H,3,5-7H2,1H3,(H,14,15)
InChIKeyAMAVFOSICCHGMJ-UHFFFAOYSA-N
XLogP1.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.01
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-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid (CID 79273708) is 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nc(CCC)ns1.
What is the InChIKey of 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is AMAVFOSICCHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-5-8-11-10(16-12-8)13(6-4-2)7-9(14)15/h2H,3,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid?
2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propyl-1,2,4-thiadiazol-5-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).