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13976-27-7 | 1H-Imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazine, 1-(phenylmethyl)-
CAS No: 13976-27-7 Catalog No: AG001BOV MDL No:
Product Description
Catalog Number:
AG001BOV
Chemical Name:
1H-Imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazine, 1-(phenylmethyl)-
CAS Number:
13976-27-7
Molecular Formula:
C12H9N7
Molecular Weight:
251.2468
IUPAC Name:
12-benzyl-3,5,6,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
InChI:
InChI=1S/C12H9N7/c1-2-4-9(5-3-1)6-18-8-14-11-10(18)12-13-7-15-19(12)17-16-11/h1-5,7-8H,6H2
InChI Key:
XPIBSOIHQICYGR-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)Cn1cnc2c1c1ncnn1nn2
NSC Number:
88730
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.092g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.253g/mol
Monoisotopic Mass:
251.092g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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