JZP-361

CAT: 0607-BA5432-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5432-50Size:50 mg

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

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CAS Number

1680193-80-9

Form

A solid

Molecular Formula

C22H20ClN5O

Molecular Weight

405.88

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

CID 102596130

CAS Number	1680193-80-9
PubChem CID	102596130
IUPAC Name	[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
Molecular Formula	C22H20ClN5O
Molecular Weight	405.9
XLogP	4.6
Topological Polar Surface Area	63.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	29
Formal Charge	0
Complexity	645

SMILES

C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)N4C=NC=N4)C5=C1C=CC=N5

InChI

InChI=1S/C22H20ClN5O/c23-18-5-6-19-17(12-18)4-3-16-2-1-9-25-21(16)20(19)15-7-10-27(11-8-15)22(29)28-14-24-13-26-28/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2

InChIKey

GAVZCGTYRWKKDV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1680193-80-9

CID: 102596130

Formula: C22H20ClN5O

MW: 405.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.9
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	405.1356380
Monoisotopic Mass	405.1356380
Topological Polar Surface Area	63.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes