Name: Name:3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
Brand: Angene
SKU: AG019K4B
Rating: 90 (10 reviews)

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

CAS No.:

923256-33-1

Catalog Number:

AG019K4B

Molecular Formula:

C13H15N3O

Molecular Weight:

229.2777

Catalog Number:

AG019K4B

Chemical Name:

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

CAS Number:

923256-33-1

Molecular Formula:

C13H15N3O

Molecular Weight:

229.2777

MDL Number:

MFCD08444386

IUPAC Name:

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

InChI:

InChI=1S/C13H15N3O/c17-11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9,17H,1-3,7-8H2

InChI Key:

MDVXGUQWECPHRT-UHFFFAOYSA-N

SMILES:

Oc1cccc(c1)c1nnc2n1CCCCC2

Complexity:

261

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

229.122g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

229.283g/mol

Monoisotopic Mass:

229.122g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

50.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8