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860785-59-7 | 5-[(1,2-benzoxazol-3-yl)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS No: 860785-59-7 Catalog No: AG00INT0 MDL No:MFCD04124534
Product Description
Catalog Number:
AG00INT0
Chemical Name:
5-[(1,2-benzoxazol-3-yl)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS Number:
860785-59-7
Molecular Formula:
C16H12N4OS
Molecular Weight:
308.3577
MDL Number:
MFCD04124534
IUPAC Name:
3-(1,2-benzoxazol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H12N4OS/c22-16-18-17-15(20(16)11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)21-19-13/h1-9H,10H2,(H,18,22)
InChI Key:
JJTWVDXBXGNNSD-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1c1ccccc1)Cc1noc2c1cccc2
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.073g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.359g/mol
Monoisotopic Mass:
308.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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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