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13976-25-5 | 8H-Imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazin-8-one, 3,7-dihydro-3-(phenylmethyl)-
CAS No: 13976-25-5 Catalog No: AG001BOW MDL No:
Product Description
Catalog Number:
AG001BOW
Chemical Name:
8H-Imidazo[4,5-e][1,2,4]triazolo[1,5-c][1,2,3]triazin-8-one, 3,7-dihydro-3-(phenylmethyl)-
CAS Number:
13976-25-5
Molecular Formula:
C12H9N7O
Molecular Weight:
267.2462
IUPAC Name:
10-benzyl-3,5,6,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-one
InChI:
InChI=1S/C12H9N7O/c20-12-14-10-9-11(15-17-19(10)16-12)18(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,20)
InChI Key:
RUHNVDHGSGJTOU-UHFFFAOYSA-N
SMILES:
O=c1[nH]n2c(n1)c1ncn(c1nn2)Cc1ccccc1
NSC Number:
88703
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.087g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.252g/mol
Monoisotopic Mass:
267.087g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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