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168152-67-8 | [1,2,4]Triazolo[1,5-a]pyrimidine-5(1H)-thione, 7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-67-8 Catalog No: AG001XVA MDL No:
Product Description
Catalog Number:
AG001XVA
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidine-5(1H)-thione, 7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-67-8
Molecular Formula:
C22H20N8S
Molecular Weight:
428.5128
IUPAC Name:
7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-thione
InChI:
InChI=1S/C22H20N8S/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)
InChI Key:
ZNUDJQJCWXYTPJ-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=S)nc2n1[nH]cn2
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.153g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.518g/mol
Monoisotopic Mass:
428.153g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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