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168153-00-2 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-(hydroxymethyl)-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168153-00-2 Catalog No: AG001XVV MDL No:
Product Description
Catalog Number:
AG001XVV
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-(hydroxymethyl)-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168153-00-2
Molecular Formula:
C20H16N8O2
Molecular Weight:
400.3934
IUPAC Name:
7-(hydroxymethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C20H16N8O2/c29-10-17-16(19(30)23-20-21-11-22-28(17)20)9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)18-24-26-27-25-18/h1-8,11,29H,9-10H2,(H,21,22,23,30)(H,24,25,26,27)
InChI Key:
RDDHQCVFOXNLEM-UHFFFAOYSA-N
SMILES:
OCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=O)nc2n1[nH]cn2
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.14g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
400.402g/mol
Monoisotopic Mass:
400.14g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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