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116944-01-5 | 3H-1,2,3-Triazolo[4,5-d]pyrimidine, 5-methyl-3-phenyl-
CAS No: 116944-01-5 Catalog No: AG000DFA MDL No:
Product Description
Catalog Number:
AG000DFA
Chemical Name:
3H-1,2,3-Triazolo[4,5-d]pyrimidine, 5-methyl-3-phenyl-
CAS Number:
116944-01-5
Molecular Formula:
C11H9N5
Molecular Weight:
211.2227
IUPAC Name:
5-methyl-3-phenyltriazolo[4,5-d]pyrimidine
InChI:
InChI=1S/C11H9N5/c1-8-12-7-10-11(13-8)16(15-14-10)9-5-3-2-4-6-9/h2-7H,1H3
InChI Key:
KVVLESHPSUJMBN-UHFFFAOYSA-N
SMILES:
Cc1ncc2c(n1)n(nn2)c1ccccc1
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.086g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
211.228g/mol
Monoisotopic Mass:
211.086g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
56.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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