CT-1

CAT: 0127-BUP14296-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP14296-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1983924-33-9

Synonyms

CT 1

Purity

=98%

Smiles

C(=C\1/C(=O)\C(=C\C2=C(F)C=CC=C2)\CN(CC3=CN(CC4=CC=C(F)C=C4)N=N3)C1)\C5=C(F)C=CC=C5

Chemical Information

CT-1

CAS Number	1983924-33-9
PubChem CID	154723741
IUPAC Name	(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-one
Molecular Formula	C29H23F3N4O
Molecular Weight	500.5
XLogP	4.8
Topological Polar Surface Area	51
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	799

SMILES

C\1N(C/C(=C\C2=CC=CC=C2F)/C(=O)/C1=C/C3=CC=CC=C3F)CC4=CN(N=N4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C29H23F3N4O/c30-25-11-9-20(10-12-25)15-36-19-26(33-34-36)18-35-16-23(13-21-5-1-3-7-27(21)31)29(37)24(17-35)14-22-6-2-4-8-28(22)32/h1-14,19H,15-18H2/b23-13+,24-14+

InChIKey

GRSQHVJEBDBQLN-RNIAWFEPSA-N

Chemical Structure

2D Structure

CAS: 1983924-33-9

CID: 154723741

Formula: C29H23F3N4O

MW: 500.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	500.5
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	500.18239586
Monoisotopic Mass	500.18239586
Topological Polar Surface Area	51 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CT-1

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