3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C9H12N6O2S2 — CID 16729257

IUPAC3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESNn1c(Cc2csc(NCCC(=O)O)n2)n[nH]c1=S
InChIInChI=1S/C9H12N6O2S2/c10-15-6(13-14-9(15)18)3-5-4-19-8(12-5)11-2-1-7(16)17/h4H,1-3,10H2,(H,11,12)(H,14,18)(H,16,17)
InChIKeyOCDOLYOYOWZOEQ-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.59
Rot. Bonds6

About 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729257) has the molecular formula C9H12N6O2S2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID16729257
Molecular FormulaC9H12N6O2S2
Molecular Weight300.37 g/mol
Exact Mass300.05
IUPAC Name3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESNn1c(Cc2csc(NCCC(=O)O)n2)n[nH]c1=S
InChIInChI=1S/C9H12N6O2S2/c10-15-6(13-14-9(15)18)3-5-4-19-8(12-5)11-2-1-7(16)17/h4H,1-3,10H2,(H,11,12)(H,14,18)(H,16,17)
InChIKeyOCDOLYOYOWZOEQ-UHFFFAOYSA-N
XLogP0.59
TPSA121.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729257) is 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is Nn1c(Cc2csc(NCCC(=O)O)n2)n[nH]c1=S.
What is the InChIKey of 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is OCDOLYOYOWZOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S2/c10-15-6(13-14-9(15)18)3-5-4-19-8(12-5)11-2-1-7(16)17/h4H,1-3,10H2,(H,11,12)(H,14,18)(H,16,17).
What are the key properties of 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 300.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).