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150405-69-9 | 4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]-4-phenyl-
CAS No: 150405-69-9 Catalog No: AG001MLC MDL No:
Product Description
Catalog Number:
AG001MLC
Chemical Name:
4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]-4-phenyl-
CAS Number:
150405-69-9
Molecular Formula:
C30H27N3
Molecular Weight:
429.5555
IUPAC Name:
3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
InChI:
InChI=1S/C30H27N3/c1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22/h4-21H,1-3H3
InChI Key:
ZVFQEOPUXVPSLB-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)c1nnc(n1c1ccccc1)c1ccc(cc1)c1ccccc1)(C)C
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.22g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
429.567g/mol
Monoisotopic Mass:
429.22g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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