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168152-88-3 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-ethyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-88-3 Catalog No: AG001XW4 MDL No:
Product Description
Catalog Number:
AG001XW4
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-ethyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-88-3
Molecular Formula:
C21H18N8O
Molecular Weight:
398.4206
IUPAC Name:
7-ethyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C21H18N8O/c1-2-18-17(20(30)24-21-22-12-23-29(18)21)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19-25-27-28-26-19/h3-10,12H,2,11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)
InChI Key:
BUXFFAWOZAKDFS-UHFFFAOYSA-N
SMILES:
CCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=O)nc2n1[nH]cn2
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.16g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.43g/mol
Monoisotopic Mass:
398.16g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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