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522624-32-4 | 5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CAS No: 522624-32-4 Catalog No: AG019HG0 MDL No:MFCD03651661
Product Description
Catalog Number:
AG019HG0
Chemical Name:
5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CAS Number:
522624-32-4
Molecular Formula:
C12H12N4S3
Molecular Weight:
308.4455
MDL Number:
MFCD03651661
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C12H12N4S3/c1-2-16-10(14-15-11(16)17)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
InChI Key:
PLNMBESTBNRYQM-UHFFFAOYSA-N
SMILES:
CCn1c(CSc2nc3c(s2)cccc3)nnc1S
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.022g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.436g/mol
Monoisotopic Mass:
308.022g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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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