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861206-87-3 | 5-[(1,2-benzoxazol-3-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS No: 861206-87-3 Catalog No: AG00IRCX MDL No:MFCD04124726
Product Description
Catalog Number:
AG00IRCX
Chemical Name:
5-[(1,2-benzoxazol-3-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
861206-87-3
Molecular Formula:
C17H14N4OS
Molecular Weight:
322.3843
MDL Number:
MFCD04124726
IUPAC Name:
3-(1,2-benzoxazol-3-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C17H14N4OS/c1-11-6-8-12(9-7-11)21-16(18-19-17(21)23)10-14-13-4-2-3-5-15(13)22-20-14/h2-9H,10H2,1H3,(H,19,23)
InChI Key:
YIJANNALFSXWCG-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)n1c(S)nnc1Cc1noc2c1cccc2
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.089g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.386g/mol
Monoisotopic Mass:
322.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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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