Home Other Building Blocks 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

CAS No.:
790232-36-9
Catalog Number:
AG019JHM
Molecular Formula:
C13H17N3S2
Molecular Weight:
279.4242
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Product Description
Catalog Number:
AG019JHM
Chemical Name:
5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number:
790232-36-9
Molecular Formula:
C13H17N3S2
Molecular Weight:
279.4242
MDL Number:
MFCD06356495
IUPAC Name:
3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C13H17N3S2/c1-3-8-4-5-10-9(6-8)7-11(18-10)12-14-15-13(17)16(12)2/h7-8H,3-6H2,1-2H3,(H,15,17)
InChI Key:
HSHTXISCXNCFOF-UHFFFAOYSA-N
SMILES:
CCC1CCc2c(C1)cc(s2)c1nnc(n1C)S
Properties
Complexity:
382  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.086g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
279.42g/mol
Monoisotopic Mass:
279.086g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties