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13178-12-6 | 1,3,4-Thiadiazol-2-amine, 5-(4-bromophenyl)-
CAS No: 13178-12-6 Catalog No: AG000ZQJ MDL No:MFCD00469706
Product Description
Catalog Number:
AG000ZQJ
Chemical Name:
1,3,4-Thiadiazol-2-amine, 5-(4-bromophenyl)-
CAS Number:
13178-12-6
Molecular Formula:
C8H6BrN3S
Molecular Weight:
256.1223
MDL Number:
MFCD00469706
IUPAC Name:
5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine
InChI:
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChI Key:
KNFZBJVESBZZMI-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1nnc(s1)N
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.947g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.121g/mol
Monoisotopic Mass:
254.947g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| 2-Benzoyl-amino-N-[5-(4-bromo-phen-yl)-1,3,4-thia-diazol-2-yl]ethanamide. | Acta crystallographica. Section E, Structure reports online 20090201 |
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