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332384-78-8 | 2-(4-tert-Butyl-benzylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene
CAS No: 332384-78-8 Catalog No: AG01EVAI MDL No:
Product Description
Catalog Number:
AG01EVAI
Chemical Name:
2-(4-tert-Butyl-benzylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene
CAS Number:
332384-78-8
Molecular Formula:
C20H20N4S
Molecular Weight:
348.4646
IUPAC Name:
3-[(4-tert-butylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
InChI:
InChI=1S/C20H20N4S/c1-20(2,3)14-10-8-13(9-11-14)12-25-19-22-18-17(23-24-19)15-6-4-5-7-16(15)21-18/h4-11H,12H2,1-3H3,(H,21,22,24)
InChI Key:
JMTCAWYSYANNAZ-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)CSc1nnc2c(n1)[nH]c1c2cccc1)(C)C
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.141g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
348.468g/mol
Monoisotopic Mass:
348.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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