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148461-26-1 | 3-(Trifluoromethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,3]diazepine
CAS No: 148461-26-1 Catalog No: AG01F4VA MDL No:
Product Description
Catalog Number:
AG01F4VA
Chemical Name:
3-(Trifluoromethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,3]diazepine
CAS Number:
148461-26-1
Molecular Formula:
C7H9F3N4
Molecular Weight:
206.1684
IUPAC Name:
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,3]diazepine
InChI:
InChI=1S/C7H9F3N4/c8-7(9,10)5-12-13-6-11-3-1-2-4-14(5)6/h1-4H2,(H,11,13)
InChI Key:
OLPWDYBKBTWFIR-UHFFFAOYSA-N
SMILES:
FC(c1nnc2n1CCCCN2)(F)F
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.078g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.172g/mol
Monoisotopic Mass:
206.078g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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