Home Aminos 4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}benzoic acid

4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}benzoic acid

CAS No.:
1409589-52-1
Catalog Number:
AG01BVNH
Molecular Formula:
C12H14N4O2
Molecular Weight:
246.2652
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Product Description
Catalog Number:
AG01BVNH
Chemical Name:
4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}benzoic acid
CAS Number:
1409589-52-1
Molecular Formula:
C12H14N4O2
Molecular Weight:
246.2652
MDL Number:
MFCD18946756
IUPAC Name:
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
InChI:
InChI=1S/C12H14N4O2/c1-16-8-14-15-11(16)6-7-13-10-4-2-9(3-5-10)12(17)18/h2-5,8,13H,6-7H2,1H3,(H,17,18)
InChI Key:
WSLTWKHANIXKDB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)NCCc1nncn1C
Properties
Complexity:
279  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.112g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
246.27g/mol
Monoisotopic Mass:
246.112g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  
Properties