5-(4-Chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
Basic information
- CAS
109702-87-6- Standard SMILES
Nc1nnc(-c2ccc(Cl)c([N+](=O)[O-])c2)s1- InChIKey
WLGLOYIGRVKHKB-UHFFFAOYSA-N- Molecular formula
- C8H5ClN4O2S
- Average molar mass
- 256.67 g/mol
- Monoisotopic mass
- 255.9821743
Names & identifiers
- Preferred name
- 5-(4-Chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
- IUPAC
- 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
- English name
- 5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine
- Molecular formula
- C8H5ClN4O2S
- Molecular weight
- 256.67
Names & synonyms
5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-amine109702-87-65-(4-Chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-ylamineC8H5ClN4O2SMLS000710329CHEMBL1543693SCHEMBL28490114DTXSID501327995HMS2699G11STK392797AKOS000413978SMR000279074
Show more names
1,3,4-Thiadiazol-2-amine, 5-(4-chloro-3-nitrophenyl)-
CS-0366929ST50300176AG-690/114250182-amino-5-{4-chloro-3-nitrophenyl}-1,3,4-thiadiazole5-(4-chloro-3-nitro-phenyl)-1,3,4-thiadiazol-2-amine5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazole-2-ylamine
Database identifiers
- CAS
109702-87-6- PubChem CID
- 803231
- DTXSID
DTXSID501327995- ChEMBL
CHEMBL1543693
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
Solubility16.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 250 °C · >250 °C
- Boiling point
- 464.2 · 464.2±55.0 °C(Predicted)
- Density
- 1.637 · 1.637±0.06 g/cm3(Predicted)
- pka
- 1.2 · 1.20±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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