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89442-56-8 | 1H-1,2,4-Triazole, 1-[1-[(4-bromophenyl)thio]-2-methyl-2-phenylpropyl]-
CAS No: 89442-56-8 Catalog No: AG0043FJ MDL No:
Product Description
Catalog Number:
AG0043FJ
Chemical Name:
1H-1,2,4-Triazole, 1-[1-[(4-bromophenyl)thio]-2-methyl-2-phenylpropyl]-
CAS Number:
89442-56-8
Molecular Formula:
C18H18BrN3S
Molecular Weight:
388.3246
IUPAC Name:
1-[1-(4-bromophenyl)sulfanyl-2-methyl-2-phenylpropyl]-1,2,4-triazole
InChI:
InChI=1S/C18H18BrN3S/c1-18(2,14-6-4-3-5-7-14)17(22-13-20-12-21-22)23-16-10-8-15(19)9-11-16/h3-13,17H,1-2H3
InChI Key:
JNVUCUZXLCGDCE-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)SC(C(c1ccccc1)(C)C)n1cncn1
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.04g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.327g/mol
Monoisotopic Mass:
387.04g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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