Basic information
- CAS
5690-10-8- Standard SMILES
COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C)cc3)[n+]2-c2ccc(Cl)cc2)ccc1[O-]- InChIKey
HGFCEIDFLDVMKD-UHFFFAOYSA-N- Molecular formula
- C25H22ClN5O3S
- Average molar mass
- 508 g/mol
- Monoisotopic mass
- 507.1131884
Names & identifiers
- Preferred name
- 4-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
- IUPAC
- 4-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenolate
- English name
- azoacidblue
- Molecular formula
- C17H13N3O8S2.2Na
- Molecular weight
- 497.415
Names & synonyms
5690-10-8AC1NPZY6azoacidblueDTXSID004104034-{[2-({[4-(4-Chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl}acetyl)hydrazinylidene]methyl}-2-methoxyphenolate
Database identifiers
- CAS
5690-10-8- PubChem CID
- 5212964
- DTXSID
DTXSID00410403
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 703
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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