5-Mercapto-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-ol
Basic information
- CAS
793678-87-2- Standard SMILES
COCCCn1c(=O)[nH][nH]c1=S- InChIKey
UFDPANLOTXANNR-UHFFFAOYSA-N- Molecular formula
- C6H11N3O2S
- Average molar mass
- 189.24 g/mol
- Monoisotopic mass
- 189.05719778
Names & identifiers
- Preferred name
- 5-Mercapto-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-ol
- IUPAC
- 4-(3-methoxypropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
- English name
- 5-Mercapto-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-ol
- Molecular formula
- C6H11N3O2S
- Molecular weight
- 189.24
Names & synonyms
793678-87-25-Mercapto-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-ol4-(3-methoxypropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one4-(3-methoxypropyl)-5-sulfanyl-4H-1,2,4-triazol-3-olDTXSID901000428TGB67887AKOS008967726AKOS015852387CS-0354218EN300-11284G26515Z57041969
Show more names
1,2,4-Triazolidin-3-one, 4-(3-methoxypropyl)-5-thioxo-
Database identifiers
- CAS
793678-87-2- PubChem CID
- 2554471
- DTXSID
DTXSID901000428
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 85.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 8.41 · 8.41±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Compound notes
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