Thiotriazolin

CAT: 1299-RM-T231001-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T231001-02Size:25 mg

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CAS Number

357172-63-5

Synonyms

2- ((5-methyl-1H-1,2,4-triazol-3-yl) thio) acetic acid

Molecular Formula

C5H7N3O2S*C4H9NO

Molecular Weight

173.19*87.12

Target Alternative Name

Thiotriazolin

Product Name Synonym

2- ((5-methyl-1H-1,2,4-triazol-3-yl) thio) acetic acid

Chemical Information

morpholin-4-ium 2-(5-methyl-1H-1,2,4-triazol-3-ylsulfanyl)acetate

structure in first source

CAS Number	357172-63-5
PubChem CID	15411619
IUPAC Name	2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid;morpholine
Molecular Formula	C9H16N4O3S
Molecular Weight	260.32
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	189

SMILES

CC1=NC(=NN1)SCC(=O)O.C1COCCN1

InChI

InChI=1S/C5H7N3O2S.C4H9NO/c1-3-6-5(8-7-3)11-2-4(9)10;1-3-6-4-2-5-1/h2H2,1H3,(H,9,10)(H,6,7,8);5H,1-4H2

InChIKey

MSYQJZMDTZWNQZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 357172-63-5

CID: 15411619

Formula: C9H16N4O3S

MW: 260.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.32
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	260.09431156
Monoisotopic Mass	260.09431156
Topological Polar Surface Area	125 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	189
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
AR-T04976-01	Thiotriazolin
CS-M-46658	Thiotriazolin impurity B