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116710-53-3 | 5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-benzyl-4H-1,2,4-triazole-3-thiol
CAS No: 116710-53-3 Catalog No: AG019HG5 MDL No:MFCD03651658
Product Description
Catalog Number:
AG019HG5
Chemical Name:
5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-benzyl-4H-1,2,4-triazole-3-thiol
CAS Number:
116710-53-3
Molecular Formula:
C17H14N4S3
Molecular Weight:
370.5149
MDL Number:
MFCD03651658
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C17H14N4S3/c22-16-20-19-15(21(16)10-12-6-2-1-3-7-12)11-23-17-18-13-8-4-5-9-14(13)24-17/h1-9H,10-11H2,(H,20,22)
InChI Key:
LXGMSKVXSZRJRP-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccccc1)CSc1nc2c(s1)cccc2
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.038g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.507g/mol
Monoisotopic Mass:
370.038g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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