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15497-51-5 | 1H-Benzotriazole-1-methanamine, N-methyl-N-phenyl-
CAS No: 15497-51-5 Catalog No: AG001NI9 MDL No:MFCD00799563
Product Description
Catalog Number:
AG001NI9
Chemical Name:
1H-Benzotriazole-1-methanamine, N-methyl-N-phenyl-
CAS Number:
15497-51-5
Molecular Formula:
C14H14N4
Molecular Weight:
238.2878
MDL Number:
MFCD00799563
IUPAC Name:
N-(benzotriazol-1-ylmethyl)-N-methylaniline
InChI:
InChI=1S/C14H14N4/c1-17(12-7-3-2-4-8-12)11-18-14-10-6-5-9-13(14)15-16-18/h2-10H,11H2,1H3
InChI Key:
VIBLZNXJYGXWHR-UHFFFAOYSA-N
SMILES:
CN(c1ccccc1)Cn1nnc2c1cccc2
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.122g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.294g/mol
Monoisotopic Mass:
238.122g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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