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Home > Indoles and Oxindole > 1803596-07-7
1803596-07-7 | 2-{1-[3-(butan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
CAS No: 1803596-07-7 Catalog No: AG01B1F3 MDL No:MFCD28012210
Product Description
Catalog Number:
AG01B1F3
Chemical Name:
2-{1-[3-(butan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
CAS Number:
1803596-07-7
Molecular Formula:
C16H18N4O2
Molecular Weight:
298.3397
MDL Number:
MFCD28012210
IUPAC Name:
2-[1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]isoindole-1,3-dione
InChI:
InChI=1S/C16H18N4O2/c1-4-9(2)13-17-14(19-18-13)10(3)20-15(21)11-7-5-6-8-12(11)16(20)22/h5-10H,4H2,1-3H3,(H,17,18,19)
InChI Key:
JLUHXGWRWKGDPE-UHFFFAOYSA-N
SMILES:
CCC(c1nc([nH]n1)C(N1C(=O)c2c(C1=O)cccc2)C)C
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.346g/mol
Monoisotopic Mass:
298.143g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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