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1245646-89-2 | 1,2,4-Benzotriazin-3-aMine, 7-broMo-5-Methyl-N-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-
CAS No: 1245646-89-2 Catalog No: AG000MAT MDL No:
Product Description
Catalog Number:
AG000MAT
Chemical Name:
1,2,4-Benzotriazin-3-aMine, 7-broMo-5-Methyl-N-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-
CAS Number:
1245646-89-2
Molecular Formula:
C20H22BrN5O
Molecular Weight:
428.3256
IUPAC Name:
7-bromo-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
InChI:
InChI=1S/C20H22BrN5O/c1-14-12-15(21)13-18-19(14)23-20(25-24-18)22-16-4-6-17(7-5-16)27-11-10-26-8-2-3-9-26/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,23,25)
InChI Key:
RUXHJPVMMTZSGS-UHFFFAOYSA-N
SMILES:
Brc1cc(C)c2c(c1)nnc(n2)Nc1ccc(cc1)OCCN1CCCC1
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.101g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.334g/mol
Monoisotopic Mass:
427.101g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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