1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid

C9H13N3O4S — CID 43617619

IUPAC1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H13N3O4S/c1-16-8(13)2-4-17-5-3-12-6-7(9(14)15)10-11-12/h6H,2-5H2,1H3,(H,14,15)
InChIKeyLGFAQOUHFYFZGE-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.27
Rot. Bonds7

About 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43617619) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43617619
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H13N3O4S/c1-16-8(13)2-4-17-5-3-12-6-7(9(14)15)10-11-12/h6H,2-5H2,1H3,(H,14,15)
InChIKeyLGFAQOUHFYFZGE-UHFFFAOYSA-N
XLogP0.27
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid (CID 43617619) is 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid is COC(=O)CCSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is LGFAQOUHFYFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-16-8(13)2-4-17-5-3-12-6-7(9(14)15)10-11-12/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-3-oxopropyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43617619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).