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824983-27-9 | 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-(2-phenylethyl)-3-thioxo-
CAS No: 824983-27-9 Catalog No: AG004ZDP MDL No:
Product Description
Catalog Number:
AG004ZDP
Chemical Name:
1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-(2-phenylethyl)-3-thioxo-
CAS Number:
824983-27-9
Molecular Formula:
C11H11N3OS
Molecular Weight:
233.2895
IUPAC Name:
6-(2-phenylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
InChI:
InChI=1S/C11H11N3OS/c15-10-9(13-14-11(16)12-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14,15,16)
InChI Key:
NTZVNCBPMFWVTQ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=S)[nH]nc1CCc1ccccc1
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.062g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.289g/mol
Monoisotopic Mass:
233.062g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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