GJ103 sodium salt

CAT: 0127-BUP13075-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13075-01Size:5 mg

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CAS Number

1459687-96-7

Purity

=98%

Smiles

[Na+].COc1cccc(c1)-n1c(SCC([O-])=O)nnc1-c1ccccn1

Chemical Information

GJ103 sodium salt

CAS Number	1459687-96-7
PubChem CID	71748052
IUPAC Name	sodium 2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
Molecular Formula	C16H13N4NaO3S
Molecular Weight	364.4
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	434

SMILES

COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)[O-])C3=CC=CC=N3.[Na+]

InChI

InChI=1S/C16H14N4O3S.Na/c1-23-12-6-4-5-11(9-12)20-15(13-7-2-3-8-17-13)18-19-16(20)24-10-14(21)22;/h2-9H,10H2,1H3,(H,21,22);/q;+1/p-1

InChIKey

PTFQBXAUOWUATD-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1459687-96-7

CID: 71748052

Formula: C16H13N4NaO3S

MW: 364.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	364.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	364.06060574
Monoisotopic Mass	364.06060574
Topological Polar Surface Area	118 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	434
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