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Home Nitriles (6,7,8,9-Tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile

(6,7,8,9-Tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile

CAS No.:
116598-69-7
Catalog Number:
AG000CUA
Molecular Formula:
C9H12N4
Molecular Weight:
176.2184
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$200
- +
5g
98%
In Stock USA
United States
$600
- +
10g
98%
In Stock USA
United States
$900
- +
Product Description
Catalog Number:
AG000CUA
Chemical Name:
(6,7,8,9-Tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CAS Number:
116598-69-7
Molecular Formula:
C9H12N4
Molecular Weight:
176.2184
MDL Number:
MFCD00980781
IUPAC Name:
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
InChI:
InChI=1S/C9H12N4/c10-6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-5,7H2
InChI Key:
PSFLXSYUOJMEQK-UHFFFAOYSA-N
SMILES:
N#CCc1nnc2n1CCCCC2
Properties
Complexity:
219  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.106g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.223g/mol
Monoisotopic Mass:
176.106g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
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