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168153-01-3 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 6-[[4-[5-bromo-3-(2H-tetrazol-5-yl)-2-furanyl]phenyl]methyl]-7-propyl-
CAS No: 168153-01-3 Catalog No: AG001XVU MDL No:
Product Description
Catalog Number:
AG001XVU
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 6-[[4-[5-bromo-3-(2H-tetrazol-5-yl)-2-furanyl]phenyl]methyl]-7-propyl-
CAS Number:
168153-01-3
Molecular Formula:
C20H17BrN8O2
Molecular Weight:
481.3054
IUPAC Name:
6-[[4-[5-bromo-3-(2H-tetrazol-5-yl)furan-2-yl]phenyl]methyl]-7-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C20H17BrN8O2/c1-2-3-15-13(19(30)24-20-22-10-23-29(15)20)8-11-4-6-12(7-5-11)17-14(9-16(21)31-17)18-25-27-28-26-18/h4-7,9-10H,2-3,8H2,1H3,(H,22,23,24,30)(H,25,26,27,28)
InChI Key:
RBFOJUXCJSVZJC-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2oc(cc2c2n[nH]nn2)Br)c(=O)nc2n1[nH]cn2
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
480.066g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
481.314g/mol
Monoisotopic Mass:
480.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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