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865658-27-1 | 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 865658-27-1 Catalog No: AG00IY2O MDL No:MFCD04125181
Product Description
Catalog Number:
AG00IY2O
Chemical Name:
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
865658-27-1
Molecular Formula:
C19H14N4O2S
Molecular Weight:
362.4051
MDL Number:
MFCD04125181
IUPAC Name:
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C19H14N4O2S/c26-19-22-21-18(13-3-5-15-12(10-13)2-1-7-20-15)23(19)14-4-6-16-17(11-14)25-9-8-24-16/h1-7,10-11H,8-9H2,(H,22,26)
InChI Key:
UYSAUZOSBUSRSA-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1c1ccc2c(c1)OCCO2)c1ccc2c(c1)cccn2
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.084g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
362.407g/mol
Monoisotopic Mass:
362.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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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