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116598-69-7 | 5H-1,2,4-Triazolo[4,3-a]azepine-3-acetonitrile, 6,7,8,9-tetrahydro-
CAS No: 116598-69-7 Catalog No: AG000CUA MDL No:MFCD00980781
Product Description
Catalog Number:
AG000CUA
Chemical Name:
5H-1,2,4-Triazolo[4,3-a]azepine-3-acetonitrile, 6,7,8,9-tetrahydro-
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 |
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