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Home Other Building Blocks 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide

CAS No.:
328029-00-1
Catalog Number:
AG019O5S
Molecular Formula:
C9H14N4S
Molecular Weight:
210.2993
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Product Description
Catalog Number:
AG019O5S
Chemical Name:
2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide
CAS Number:
328029-00-1
Molecular Formula:
C9H14N4S
Molecular Weight:
210.2993
MDL Number:
MFCD03148166
IUPAC Name:
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
InChI:
InChI=1S/C9H14N4S/c10-7(14)6-9-12-11-8-4-2-1-3-5-13(8)9/h1-6H2,(H2,10,14)
InChI Key:
UMNVTKLSSGIMAN-UHFFFAOYSA-N
SMILES:
NC(=S)Cc1nnc2n1CCCCC2
Properties
Complexity:
221  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.094g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
210.299g/mol
Monoisotopic Mass:
210.094g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties