5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride (1:1)

C₅H₈ClN₃SCAS 153851-71-9177.65 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₈ClN₃S
Molar mass: 177.65 g/mol
Exact mass: 177.0127 Da
Melting point: 127–128 °C (decomposes)
logP: -0.48Crippen estimate
Polar surface area: 21.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

153851-71-9

SMILES

Cl.[S-]C1Cn2cnc[n+]2C1

InChIKey

HPBXUFOSZBCEIQ-UHFFFAOYSA-N

InChI

InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H

Weigh it out

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

Names and synonyms

1 names

5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride

Work with 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride (1:1)

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook