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168152-72-5 | 1,2,4-Triazolo[4,3-a]pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-72-5 Catalog No: AG001XV6 MDL No:
Product Description
Catalog Number:
AG001XV6
Chemical Name:
1,2,4-Triazolo[4,3-a]pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-72-5
Molecular Formula:
C22H20N8O2
Molecular Weight:
428.4466
IUPAC Name:
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
InChI:
InChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29)
InChI Key:
MGXXDVIOKXBGHT-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ccccc2c2nn[nH]n2)c(=O)nc2n1c(=O)[nH][nH]2
Properties
Complexity:
804
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.171g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
428.456g/mol
Monoisotopic Mass:
428.171g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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