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15777-59-0 | 1H-1,2,4-Triazole, 5-bromo-3-phenyl-
CAS No: 15777-59-0 Catalog No: AG001PPH MDL No:MFCD13188619
Product Description
Catalog Number:
AG001PPH
Chemical Name:
1H-1,2,4-Triazole, 5-bromo-3-phenyl-
CAS Number:
15777-59-0
Molecular Formula:
C8H6BrN3
Molecular Weight:
224.0573
MDL Number:
MFCD13188619
IUPAC Name:
5-bromo-3-phenyl-1H-1,2,4-triazole
InChI:
InChI=1S/C8H6BrN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChI Key:
SIQJGSXGBGMSOQ-UHFFFAOYSA-N
SMILES:
Brc1[nH]nc(n1)c1ccccc1
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.975g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.061g/mol
Monoisotopic Mass:
222.975g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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