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116710-50-0 | 3H-1,2,4-Triazole-3-thione, 5-[(2-benzothiazolylthio)methyl]-2,4-dihydro-4-phenyl-
CAS No: 116710-50-0 Catalog No: AG000D5J MDL No:MFCD03480240
Product Description
Catalog Number:
AG000D5J
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-[(2-benzothiazolylthio)methyl]-2,4-dihydro-4-phenyl-
CAS Number:
116710-50-0
Molecular Formula:
C16H12N4S3
Molecular Weight:
356.4883
MDL Number:
MFCD03480240
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H12N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,19,21)
InChI Key:
DEYCSCCQLNRYNL-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1c1ccccc1)CSc1nc2c(s1)cccc2
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.022g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.48g/mol
Monoisotopic Mass:
356.022g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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