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168152-87-2 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-methyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-87-2 Catalog No: AG001XUV MDL No:
Product Description
Catalog Number:
AG001XUV
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-methyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-87-2
Molecular Formula:
C20H16N8O
Molecular Weight:
384.3940
IUPAC Name:
7-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/C20H16N8O/c1-12-17(19(29)23-20-21-11-22-28(12)20)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18-24-26-27-25-18/h2-9,11H,10H2,1H3,(H,21,22,23,29)(H,24,25,26,27)
InChI Key:
GSPDJXQIQJNQFN-UHFFFAOYSA-N
SMILES:
O=c1nc2nc[nH]n2c(c1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C
Properties
Complexity:
646
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.145g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
384.403g/mol
Monoisotopic Mass:
384.145g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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