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168152-78-1 | [1,2,4]Triazolo[1,5-a]pyrimidin-5-amine, 7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS No: 168152-78-1 Catalog No: AG001XV3 MDL No:
Product Description
Catalog Number:
AG001XV3
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5-amine, 7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-
CAS Number:
168152-78-1
Molecular Formula:
C22H21N9
Molecular Weight:
411.4624
IUPAC Name:
7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
InChI:
InChI=1S/C22H21N9/c1-2-5-19-18(20(23)26-22-24-13-25-31(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-27-29-30-28-21/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,24,25,26)(H,27,28,29,30)
InChI Key:
GAYBUFXUXTWHET-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ccccc2c2n[nH]nn2)c(N)nc2n1ncn2
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.192g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.473g/mol
Monoisotopic Mass:
411.192g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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