4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid

C8H11N3O3S — CID 167665750

IUPAC4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
SMILESCn1cc(C(=O)CC(CS)C(=O)O)nn1
InChIInChI=1S/C8H11N3O3S/c1-11-3-6(9-10-11)7(12)2-5(4-15)8(13)14/h3,5,15H,2,4H2,1H3,(H,13,14)
InChIKeySPRLLPBRVXZKDR-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.02
Rot. Bonds5

About 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid

4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid (PubChem CID 167665750) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
PubChem CID167665750
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid
SMILESCn1cc(C(=O)CC(CS)C(=O)O)nn1
InChIInChI=1S/C8H11N3O3S/c1-11-3-6(9-10-11)7(12)2-5(4-15)8(13)14/h3,5,15H,2,4H2,1H3,(H,13,14)
InChIKeySPRLLPBRVXZKDR-UHFFFAOYSA-N
XLogP0.02
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The IUPAC name of 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid (CID 167665750) is 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid is Cn1cc(C(=O)CC(CS)C(=O)O)nn1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid?
The InChIKey is SPRLLPBRVXZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-11-3-6(9-10-11)7(12)2-5(4-15)8(13)14/h3,5,15H,2,4H2,1H3,(H,13,14).
What are the key properties of 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid?
4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)-4-oxo-2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 167665750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).