Basic information
- CAS
38911-89-6- Standard SMILES
CCOC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1- InChIKey
IJADJCLZZNQISU-UHFFFAOYSA-N- Molecular formula
- C21H21N5O2S
- Average molar mass
- 407.5 g/mol
- Monoisotopic mass
- 407.1415961
Names & identifiers
- Preferred name
- Acetic acid, ((5-(2-(1H-benzimidazol-2-yl)ethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-, ethyl ester
- IUPAC
- ethyl 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
- English name
- [[5-[2-(1H-Benzimidazol-2-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
- Molecular weight
- 0
Names & synonyms
38911-89-6Acetic acid, ((5-(2-(1H-benzimidazol-2-yl)ethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-, ethyl ester[[5-[2-(1H-Benzimidazol-2-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetic acid ethyl esterBRN 0946137DTXSID80192154AKOS000567634ST50268778AG-690/40699563BRD-K25269603-001-01-6Ethyl ({5-[2-(1H-1,3-benzimidazol-2-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetateethyl ({5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetateETHYL 2-({5-[2-(1H-1,3-BENZODIAZOL-2-YL)ETHYL]-4-PHENYL-1,2,4-TRIAZOL-3-YL}SULFANYL)ACETATE
Database identifiers
- CAS
38911-89-6- PubChem CID
- 38121
- DTXSID
DTXSID80192154- Nikkaji
- J85.183C
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 533
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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