Thiotriazolin

C₉H₁₆N₄O₃SCAS 357172-63-5260.31 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Secondary amine Sulfide

Properties

Molecular formula: C₉H₁₆N₄O₃S
Molar mass: 260.31 g/mol
Exact mass: 260.0943 Da
logP: -0.10Crippen estimate
Polar surface area: 100.1 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

357172-63-5

SMILES

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

InChIKey

MSYQJZMDTZWNQZ-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

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

Work with Thiotriazolin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Morpholine110-91-8Free base Morpholinium chloride10024-89-2Salt

Similar compounds

2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid55749-30-943 % similar 2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-040 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-038 % similar (4-Pyridylthio)acetic acid10351-19-634 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-033 % similar (2-Benzimidazolylthio)-acetic acid3042-00-032 % similar (Phenylthio)acetic acid103-04-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook