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168152-79-2 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 2-(methylthio)-7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-79-2 Catalog No: AG001XV2 MDL No:
Product Description
Catalog Number:
AG001XV2
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 2-(methylthio)-7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-79-2
Molecular Formula:
C23H22N8OS
Molecular Weight:
458.5388
IUPAC Name:
2-methylsulfanyl-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C23H22N8OS/c1-3-6-19-18(21(32)24-22-25-23(33-2)28-31(19)22)13-14-9-11-15(12-10-14)16-7-4-5-8-17(16)20-26-29-30-27-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)
InChI Key:
KRANGOAYFRQERZ-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=O)nc2n1[nH]c(n2)SC
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.164g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
458.544g/mol
Monoisotopic Mass:
458.164g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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