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

C8H11N3O4S — CID 43617837

IUPAC1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O4S/c1-15-7(12)5-16-3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyFXHYOTPZFWRDFT-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.12
Rot. Bonds6

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

1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43617837) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43617837
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O4S/c1-15-7(12)5-16-3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyFXHYOTPZFWRDFT-UHFFFAOYSA-N
XLogP-0.12
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.12
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-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid (CID 43617837) is 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid is COC(=O)CSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is FXHYOTPZFWRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-15-7(12)5-16-3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-2-oxoethyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).