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300679-71-4 | 2-[3-(4-Phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
CAS No: 300679-71-4 Catalog No: AG01EUQR MDL No:MFCD00962154
Product Description
Catalog Number:
AG01EUQR
Chemical Name:
2-[3-(4-Phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
CAS Number:
300679-71-4
Molecular Formula:
C19H16N4O2S
Molecular Weight:
364.4209
MDL Number:
MFCD00962154
IUPAC Name:
2-[3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]isoindole-1,3-dione
InChI:
InChI=1S/C19H16N4O2S/c24-17-14-9-4-5-10-15(14)18(25)22(17)12-6-11-16-20-21-19(26)23(16)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,21,26)
InChI Key:
KIQHRDNGZDLTNE-UHFFFAOYSA-N
SMILES:
O=C1N(CCCc2n[nH]c(=S)n2c2ccccc2)C(=O)c2c1cccc2
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.099g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.423g/mol
Monoisotopic Mass:
364.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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