WS 383 hydrochloride

CAT: 0926-BW170250-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BW170250-01Size:10 mg

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CAS Number

2247544-02-9

Smiles

Cl.CN (C) CCn1nnnc1Sc2cc (C) nc3nc (SCc4ccc (Cl) cc4) nn23

Molecular Formula

C18H20ClN9S2·HCl

Molecular Weight

498.46 g/mol

Controlled

Chemical Information

WS 383 hydrochloride

CAS Number	2247544-02-9
PubChem CID	138319703
IUPAC Name	2-[5-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine;hydrochloride
Molecular Formula	C18H21Cl2N9S2
Molecular Weight	498.5
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	540

SMILES

CC1=NC2=NC(=NN2C(=C1)SC3=NN=NN3CCN(C)C)SCC4=CC=C(C=C4)Cl.Cl

InChI

InChI=1S/C18H20ClN9S2.ClH/c1-12-10-15(30-18-22-24-25-27(18)9-8-26(2)3)28-16(20-12)21-17(23-28)29-11-13-4-6-14(19)7-5-13;/h4-7,10H,8-9,11H2,1-3H3;1H

InChIKey

LJZUAAKUJAXXHQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2247544-02-9

CID: 138319703

Formula: C18H21Cl2N9S2

MW: 498.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	498.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	497.0738394
Monoisotopic Mass	497.0738394
Topological Polar Surface Area	141 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	540
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	2
Compound Is Canonicalized	Yes

Catalog	Name
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