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168152-83-8 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-83-8 Catalog No: AG001XUY MDL No:
Product Description
Catalog Number:
AG001XUY
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-83-8
Molecular Formula:
C24H24N8O
Molecular Weight:
440.5004
IUPAC Name:
7-butyl-2-methyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)
InChI Key:
RNCQLNRHFQXNSH-UHFFFAOYSA-N
SMILES:
CCCCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=O)nc2n1[nH]c(n2)C
Properties
Complexity:
721
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.207g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
440.511g/mol
Monoisotopic Mass:
440.207g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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