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168152-96-3 | [1,1'-Biphenyl]-2-carboxamide, 4'-[(1,7-dihydro-7-oxo-5-propyl-1,2,4-triazolo[4,3-a]pyrimidin-6-yl)methyl]-
CAS No: 168152-96-3 Catalog No: AG001XVX MDL No:
Product Description
Catalog Number:
AG001XVX
Chemical Name:
[1,1'-Biphenyl]-2-carboxamide, 4'-[(1,7-dihydro-7-oxo-5-propyl-1,2,4-triazolo[4,3-a]pyrimidin-6-yl)methyl]-
CAS Number:
168152-96-3
Molecular Formula:
C22H21N5O2
Molecular Weight:
387.4344
IUPAC Name:
2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide
InChI:
InChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29)
InChI Key:
WNFVZZVKAUYMFL-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ccccc2C(=O)N)c(=O)nc2n1cn[nH]2
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.17g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
387.443g/mol
Monoisotopic Mass:
387.17g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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