Name: Name:3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid
Brand: Angene
SKU: AG00CYBO
Rating: 90 (10 reviews)

3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid

CAS No.:

418805-51-3

Catalog Number:

AG00CYBO

Molecular Formula:

C13H17N3O2

Molecular Weight:

247.2930

Catalog Number:

AG00CYBO

Chemical Name:

3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylic acid

CAS Number:

418805-51-3

Molecular Formula:

C13H17N3O2

Molecular Weight:

247.2930

MDL Number:

MFCD03108607

IUPAC Name:

3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

InChI:

InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)

InChI Key:

NTUMBFHGMUZUBG-UHFFFAOYSA-N

SMILES:

OC(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1

Complexity:

384

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

247.132g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

247.298g/mol

Monoisotopic Mass:

247.132g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

68A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3