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326022-34-8 | (4-IODO-PHENYL)-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YLM+
CAS No: 326022-34-8 Catalog No: AG019H5K MDL No:MFCD02699650
Product Description
Catalog Number:
AG019H5K
Chemical Name:
(4-IODO-PHENYL)-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YLM+
CAS Number:
326022-34-8
Molecular Formula:
C14H17IN4
Molecular Weight:
368.2160
MDL Number:
MFCD02699650
IUPAC Name:
4-iodo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
InChI:
InChI=1S/C14H17IN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2
InChI Key:
GPCXXYKBDUYTBV-UHFFFAOYSA-N
SMILES:
Ic1ccc(cc1)NCc1nnc2n1CCCCC2
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.05g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.222g/mol
Monoisotopic Mass:
368.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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