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522598-07-8 | 5-[2-(4-methylphenyl)quinolin-4-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 522598-07-8 Catalog No: AG019IVU MDL No:MFCD03468583
Product Description
Catalog Number:
AG019IVU
Chemical Name:
5-[2-(4-methylphenyl)quinolin-4-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
522598-07-8
Molecular Formula:
C21H18N4S
Molecular Weight:
358.4594
MDL Number:
MFCD03468583
IUPAC Name:
3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26)
InChI Key:
ZXOWZIPIVCJZBG-UHFFFAOYSA-N
SMILES:
C=CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccc(cc1)C
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.125g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
358.463g/mol
Monoisotopic Mass:
358.125g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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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