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168152-85-0 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-(methoxymethyl)-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-85-0 Catalog No: AG001XUX MDL No:
Product Description
Catalog Number:
AG001XUX
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-(methoxymethyl)-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-85-0
Molecular Formula:
C21H18N8O2
Molecular Weight:
414.4200
IUPAC Name:
7-(methoxymethyl)-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C21H18N8O2/c1-31-11-18-17(20(30)24-21-22-12-23-29(18)21)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-27-28-26-19/h2-9,12H,10-11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)
InChI Key:
QBARSNQPRQXTGO-UHFFFAOYSA-N
SMILES:
COCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(=O)nc2n1[nH]cn2
Properties
Complexity:
680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.155g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
414.429g/mol
Monoisotopic Mass:
414.155g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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