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168152-81-6 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-
CAS No: 168152-81-6 Catalog No: AG001XV0 MDL No:
Product Description
Catalog Number:
AG001XV0
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-
CAS Number:
168152-81-6
Molecular Formula:
C21H19N9O
Molecular Weight:
413.4353
IUPAC Name:
7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)pyridin-2-yl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C21H19N9O/c1-2-4-17-16(20(31)25-21-23-12-24-30(17)21)11-13-6-8-14(9-7-13)18-15(5-3-10-22-18)19-26-28-29-27-19/h3,5-10,12H,2,4,11H2,1H3,(H,23,24,25,31)(H,26,27,28,29)
InChI Key:
NZPNRSMNEHXBCZ-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2ncccc2c2n[nH]nn2)c(=O)nc2n1[nH]cn2
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.171g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
413.445g/mol
Monoisotopic Mass:
413.171g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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