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30843-83-5 | 3H-1,2,4-Triazole-3-thione, 5,5'-(thiodi-3,1-propanediyl)bis[2,4-dihydro-4-phenyl- (9CI)
CAS No: 30843-83-5 Catalog No: AG0031H3 MDL No:
Product Description
Catalog Number:
AG0031H3
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5,5'-(thiodi-3,1-propanediyl)bis[2,4-dihydro-4-phenyl- (9CI)
CAS Number:
30843-83-5
Molecular Formula:
C22H24N6S3
Molecular Weight:
468.6612
IUPAC Name:
4-phenyl-3-[3-[3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propylsulfanyl]propyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C22H24N6S3/c29-21-25-23-19(27(21)17-9-3-1-4-10-17)13-7-15-31-16-8-14-20-24-26-22(30)28(20)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29)(H,26,30)
InChI Key:
RFBFWVSTNUOTMX-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1c1ccccc1)CCCSCCCc1n[nH]c(=S)n1c1ccccc1
EC Number:
250-353-1
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.122g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
468.656g/mol
Monoisotopic Mass:
468.122g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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