Basic information
- CAS
866010-99-3- Standard SMILES
CCOC(=O)CSc1n[nH]c(NC(=O)CC)n1- InChIKey
DGXDWMJQECQHKC-UHFFFAOYSA-N- Molecular formula
- C9H14N4O3S
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.07866149
Names & identifiers
- Preferred name
- ethyl 2-{[3-(propionylamino)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate
- IUPAC
- ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
Names & synonyms
866010-99-3ethyl 2-{[3-(propionylamino)-1H-1,2,4-triazol-5-yl]sulfanyl}acetateethyl 2-[(3-propanamido-1H-1,2,4-triazol-5-yl)sulfanyl]acetateethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetateMLS000696387CHEMBL1556467DTXSID501163032HMS2622N14MFCD05670455AKOS005110185MS-3255SMR000337585
Show more names
SR-01000308786SR-01000308786-1Ethyl [(5-propanamido-4H-1,2,4-triazol-3-yl)sulfanyl]acetateethyl 2-[(5-propanamido-1H-1,2,4-triazol-3-yl)sulfanyl]acetateethyl2-[(3-propanamido-1H-1,2,4-triazol-5-yl)sulfanyl]acetateEthyl 2-[[3-[(1-oxopropyl)amino]-1H-1,2,4-triazol-5-yl]thio]acetate
Database identifiers
- CAS
866010-99-3- PubChem CID
- 3802053
- DTXSID
DTXSID501163032- ChEMBL
CHEMBL1556467
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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