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Cmpd101 hydrochloride

CAT: 0926-RCD16871-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-RCD16871-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1941168-71-3
Smiles
CN1C (CNC2=CC=CC (C (NCC3=CC=CC=C3C (F) (F) F) =O) =C2) =NN=C1C4=CC=NC=C4.Cl
Molecular Formula
C24H21N6OF3·HCl
Molecular Weight
502.92 g/mol
Controlled
No

Chemical Information

Cmpd101 hydrochloride
CAS Number1941168-71-3
PubChem CID137797638
IUPAC Name3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide;hydrochloride
Molecular FormulaC24H22ClF3N6O
Molecular Weight502.9
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity659
SMILES
CN1C(=NN=C1C2=CC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=CC=CC=C4C(F)(F)F.Cl
InChI
InChI=1S/C24H21F3N6O.ClH/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27;/h2-13,29H,14-15H2,1H3,(H,30,34);1H
InChIKey
QBLGBXYDINNUFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cmpd101 hydrochloride
CAS: 1941168-71-3
CID: 137797638
Formula: C24H22ClF3N6O
MW: 502.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass502.1495715
Monoisotopic Mass502.1495715
Topological Polar Surface Area84.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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