Basic information
- CAS
306936-78-7- Standard SMILES
CCC(C)Cn1c(=O)[nH][nH]c1=S- InChIKey
AKGVWZSXUPKWRF-UHFFFAOYSA-N- Molecular formula
- C7H13N3OS
- Average molar mass
- 187.27 g/mol
- Monoisotopic mass
- 187.07793322
Names & identifiers
- Preferred name
- 5-Mercapto-4-(2-methylbutyl)-4H-1,2,4-triazol-3-OL
- IUPAC
- 4-(2-methylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
- English name
- 5-Mercapto-4-(2-methylbutyl)-4H-1,2,4-triazol-3-ol
- Molecular formula
- C7H13N3OS
- Molecular weight
- 187.26
Names & synonyms
306936-78-75-MERCAPTO-4-(2-METHYLBUTYL)-4H-1,2,4-TRIAZOL-3-OL4-(2-methylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-oneMFCD00278574DTXSID40371443Maybridge1_0087794-(2-methylbutyl)-5-sulfanyl-1,2,4-triazol-3-olHMS566H01SBB090622AKOS009158181AKOS025117083DB-047870
Show more names
5-HYDROXY-4-(2-METHYBUTYL)-1,2,4-TRIAZOLE-3-THIOL1,2,4-Triazolidin-3-one, 4-(2-methylbutyl)-5-thioxo-
4-(2-methylbutyl)-5-thioxo-1,2,4-triazolidin-3-one
Database identifiers
- CAS
306936-78-7- PubChem CID
- 2736561
- DTXSID
DTXSID40371443
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 147 °C · 147 °C
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 8.48 · 8.48±0.20(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
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
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Suppliers2 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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