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111184-83-9 | Bis(1H-1,2,3-benzotriazol-1-ylmethyl)(benzyl)amine
CAS No: 111184-83-9 Catalog No: AG01F8XN MDL No:MFCD00352678
Product Description
Catalog Number:
AG01F8XN
Chemical Name:
Bis(1H-1,2,3-benzotriazol-1-ylmethyl)(benzyl)amine
CAS Number:
111184-83-9
Molecular Formula:
C21H19N7
Molecular Weight:
369.4225
MDL Number:
MFCD00352678
IUPAC Name:
N,N-bis(benzotriazol-1-ylmethyl)-1-phenylmethanamine
InChI:
InChI=1S/C21H19N7/c1-2-8-17(9-3-1)14-26(15-27-20-12-6-4-10-18(20)22-24-27)16-28-21-13-7-5-11-19(21)23-25-28/h1-13H,14-16H2
InChI Key:
XPBWXWAEYFYRHT-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)CN(Cn1nnc2c1cccc2)Cn1nnc2c1cccc2
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.17g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
369.432g/mol
Monoisotopic Mass:
369.17g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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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