3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C7H10N4O3S — CID 45032948

IUPAC3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)Nc1nc(SCCC(=O)O)n[nH]1
InChIInChI=1S/C7H10N4O3S/c1-4(12)8-6-9-7(11-10-6)15-3-2-5(13)14/h2-3H2,1H3,(H,13,14)(H2,8,9,10,11,12)
InChIKeyDTPQRWXXUPNPCB-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.33
Rot. Bonds5

About 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 45032948) has the molecular formula C7H10N4O3S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID45032948
Molecular FormulaC7H10N4O3S
Molecular Weight230.25 g/mol
Exact Mass230.05
IUPAC Name3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(=O)Nc1nc(SCCC(=O)O)n[nH]1
InChIInChI=1S/C7H10N4O3S/c1-4(12)8-6-9-7(11-10-6)15-3-2-5(13)14/h2-3H2,1H3,(H,13,14)(H2,8,9,10,11,12)
InChIKeyDTPQRWXXUPNPCB-UHFFFAOYSA-N
XLogP0.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 45032948) is 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(=O)Nc1nc(SCCC(=O)O)n[nH]1.
What is the InChIKey of 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is DTPQRWXXUPNPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S/c1-4(12)8-6-9-7(11-10-6)15-3-2-5(13)14/h2-3H2,1H3,(H,13,14)(H2,8,9,10,11,12).
What are the key properties of 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 230.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetamido-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 45032948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).