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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Thiotriazolin, 357172-63-5, Tiotriazolin, Morpholine 5-methyl-1,2,4-triazoline-5-thioacetate, 80fd3i7462, Morpholine, ((5-methyl-1h-1,2,4-triazol-3-yl)thio)acetate

Molecular Formula

C₉H₁₆N₄O₃S

Molecular Weight

260.32 g/mol

InChI Key

MSYQJZMDTZWNQZ-UHFFFAOYSA-N

FDA UNII

80FD3I7462

1 2D Structure

Tiazotic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid;morpholine

2.1.2 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

2.1.3 InChI Key

MSYQJZMDTZWNQZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

80FD3I7462

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Thiotriazolin

2. 357172-63-5

3. Tiotriazolin

4. Morpholine 5-methyl-1,2,4-triazoline-5-thioacetate

5. 80fd3i7462

6. Morpholine, ((5-methyl-1h-1,2,4-triazol-3-yl)thio)acetate

7. 2-[(5-methyl-1h-1,2,4-triazol-3-yl)sulfanyl]acetic Acid;morpholine

8. Morpholin-4-ium 2-(5-methyl-1h-1,2,4-triazol-3-ylsulfanyl) Acetate

9. ((3-methyl-1h-1,2,4-triazol-5-yl)sulfanyl)acetic Acid - Morpholine (1:1)

10. Acetic Acid, ((3-methyl-1h-1,2,4-triazol-5-yl)thio)-, Compd. With Morpholine (1:1)

11. Acetic Acid, ((5-methyl-1h-1,2,4-triazol-3-yl)thio)-, Compd. With Morpholine (1:1)

12. Acetic Acid, 2-((3-methyl-1h-1,2,4-triazol-5-yl)thio)-, Compd. With Morpholine (1:1)

13. Morpholine 2-((5-methyl-4h-1,2,4-triazol-3-yl)thio)acetate

14. Unii-80fd3i7462

15. Thiotriazoline [who-dd]

16. A874531

17. Q27269151

18. Morpholine[(5-methyl-1h-1,2,4-triazol-3-yl)thio]acetate

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₆N₄O₃S
Molecular Weight	260.32 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	260.09431156 g/mol
Monoisotopic Mass	260.09431156 g/mol
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