2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid

C5H7N3O2S — CID 23471517

IUPAC2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C(=O)O)c1nc(=S)[nH][nH]1
InChIInChI=1S/C5H7N3O2S/c1-2(4(9)10)3-6-5(11)8-7-3/h2H,1H3,(H,9,10)(H2,6,7,8,11)
InChIKeySYWACTAVSGGKIY-UHFFFAOYSA-N
MW173.20 g/mol
LogP0.66
Rot. Bonds2

About 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid

2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 23471517) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid
PubChem CID23471517
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C(=O)O)c1nc(=S)[nH][nH]1
InChIInChI=1S/C5H7N3O2S/c1-2(4(9)10)3-6-5(11)8-7-3/h2H,1H3,(H,9,10)(H2,6,7,8,11)
InChIKeySYWACTAVSGGKIY-UHFFFAOYSA-N
XLogP0.66
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid (CID 23471517) is 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid is CC(C(=O)O)c1nc(=S)[nH][nH]1.
What is the InChIKey of 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is SYWACTAVSGGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-2(4(9)10)3-6-5(11)8-7-3/h2H,1H3,(H,9,10)(H2,6,7,8,11).
What are the key properties of 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid?
2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 173.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 23471517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).