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23617-58-5 | 1,2,4-Triazin-3(2H)-one, 5,6-bis[(phenylmethyl)thio]-
CAS No: 23617-58-5 Catalog No: AG002NWU MDL No:
Product Description
Catalog Number:
AG002NWU
Chemical Name:
1,2,4-Triazin-3(2H)-one, 5,6-bis[(phenylmethyl)thio]-
CAS Number:
23617-58-5
Molecular Formula:
C17H15N3OS2
Molecular Weight:
341.4505
IUPAC Name:
5,6-bis(benzylsulfanyl)-2H-1,2,4-triazin-3-one
InChI:
InChI=1S/C17H15N3OS2/c21-17-18-15(22-11-13-7-3-1-4-8-13)16(19-20-17)23-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20,21)
InChI Key:
JERSHPLZQFXFKQ-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc(c(n1)SCc1ccccc1)SCc1ccccc1
NSC Number:
118353
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.066g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.447g/mol
Monoisotopic Mass:
341.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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