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303994-49-2 | 1-[5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
CAS No: 303994-49-2 Catalog No: AG00IVP5 MDL No:MFCD01568843
Product Description
Catalog Number:
AG00IVP5
Chemical Name:
1-[5-methyl-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
CAS Number:
303994-49-2
Molecular Formula:
C14H13N5O3
Molecular Weight:
299.2847
MDL Number:
MFCD01568843
IUPAC Name:
1-[5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
InChI:
InChI=1S/C14H13N5O3/c1-8-12(9(2)20)13(18-14(17-8)15-7-16-18)10-3-5-11(6-4-10)19(21)22/h3-7,13H,1-2H3,(H,15,16,17)
InChI Key:
NFRQFXRJQJXMEH-UHFFFAOYSA-N
SMILES:
CC1=C(C(=O)C)C(n2c(N1)ncn2)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.102g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.29g/mol
Monoisotopic Mass:
299.102g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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