Name: Name:4-chloro-3-oxo-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}butanenitrile
Brand: Angene
SKU: AG019O34
Rating: 90 (10 reviews)

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

CAS No.:

885524-11-8

Catalog Number:

AG019O34

Molecular Formula:

C11H13ClN4O

Molecular Weight:

252.7001

Catalog Number:

AG019O34

Chemical Name:

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

CAS Number:

885524-11-8

Molecular Formula:

C11H13ClN4O

Molecular Weight:

252.7001

MDL Number:

MFCD06655390

IUPAC Name:

4-chloro-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanenitrile

InChI:

InChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h8H,1-6H2

InChI Key:

RBHUKKVETQBKJC-UHFFFAOYSA-N

SMILES:

ClCC(=O)C(c1nnc2n1CCCCC2)C#N

Complexity:

340

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

252.078g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

252.702g/mol

Monoisotopic Mass:

252.078g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

71.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8