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Home Other Building Blocks 4-Benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

4-Benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

CAS No.:
299921-16-7
Catalog Number:
AG00I5L0
Molecular Formula:
C17H17N3O2S
Molecular Weight:
327.4008
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Product Description
Catalog Number:
AG00I5L0
Chemical Name:
4-Benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
299921-16-7
Molecular Formula:
C17H17N3O2S
Molecular Weight:
327.4008
MDL Number:
MFCD01870963
IUPAC Name:
4-benzyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)
InChI Key:
IIDFAXMMSCHQJR-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)c1n[nH]c(=S)n1Cc1ccccc1
Properties
Complexity:
451  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.104g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
327.402g/mol
Monoisotopic Mass:
327.104g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
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
Properties