Acetic acid, ((4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-
Basic information
- CAS
110767-59-4- Standard SMILES
Nn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCO2- InChIKey
TYCGEFVJGGTSAQ-UHFFFAOYSA-N- Molecular formula
- C11H10N4O4S
- Average molar mass
- 294.29 g/mol
- Monoisotopic mass
- 294.04227599
Names & identifiers
- Preferred name
- Acetic acid, ((4-amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-
- IUPAC
- 2-[[4-amino-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Names & synonyms
BRN 5354267ACETIC ACID, ((4-AMINO-5-(1,3-BENZODIOXOL-5-YL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-110767-59-4DTXSID60149388((4-Amino-5-(1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid3-(3,4-Diossimetilenefenil)-4-ammino-5-carbossimetiltio-4H-1,2,4-triazolo [Italian]3-(3,4-Diossimetilenefenil)-4-ammino-5-carbossimetiltio-4H-1,2,4-triazoloRefChem:315964DTXCID6071879{[4-Amino-5-(2H-1,3-benzodioxol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Database identifiers
- CAS
110767-59-4- PubChem CID
- 60462
- DTXSID
DTXSID60149388- Nikkaji
- J466.666F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 374
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Compound notes
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