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111098-20-5 | N-(1H-1,2,3-Benzotriazol-1-ylmethyl)pyridin-2-amine
CAS No: 111098-20-5 Catalog No: AG01F8O1 MDL No:MFCD00444629
Product Description
Catalog Number:
AG01F8O1
Chemical Name:
N-(1H-1,2,3-Benzotriazol-1-ylmethyl)pyridin-2-amine
CAS Number:
111098-20-5
Molecular Formula:
C12H11N5
Molecular Weight:
225.2492
MDL Number:
MFCD00444629
IUPAC Name:
N-(benzotriazol-1-ylmethyl)pyridin-2-amine
InChI:
InChI=1S/C12H11N5/c1-2-6-11-10(5-1)15-16-17(11)9-14-12-7-3-4-8-13-12/h1-8H,9H2,(H,13,14)
InChI Key:
IDHWGESQZWEGEL-UHFFFAOYSA-N
SMILES:
c1ccc(nc1)NCn1nnc2c1cccc2
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.255g/mol
Monoisotopic Mass:
225.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| An integrative in silico methodology for the identification of modulators of macrophage migration inhibitory factor (MIF) tautomerase activity. | Bioorganic & medicinal chemistry 20100715 |
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