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168152-82-7 | [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)-2-thienyl]phenyl]methyl]-
CAS No: 168152-82-7 Catalog No: AG001XUZ MDL No:
Product Description
Catalog Number:
AG001XUZ
Chemical Name:
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)-2-thienyl]phenyl]methyl]-
CAS Number:
168152-82-7
Molecular Formula:
C21H20N8OS
Molecular Weight:
432.5015
IUPAC Name:
2-methyl-7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)thiophen-2-yl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
InChI:
InChI=1S/C21H20N8OS/c1-3-4-17-16(20(30)23-21-22-12(2)26-29(17)21)11-13-5-7-14(8-6-13)18-15(9-10-31-18)19-24-27-28-25-19/h5-10H,3-4,11H2,1-2H3,(H,22,23,26,30)(H,24,25,27,28)
InChI Key:
DRMGKOMHHBBKDH-UHFFFAOYSA-N
SMILES:
CCCc1c(Cc2ccc(cc2)c2sccc2c2n[nH]nn2)c(=O)nc2n1[nH]c(n2)C
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.148g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
432.506g/mol
Monoisotopic Mass:
432.148g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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