4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one
Basic information
- CAS
33509-43-2- Standard SMILES
CC(C)(C)c1n[nH]c(=S)n(N)c1=O- InChIKey
OFKAVNQBCRJBJE-UHFFFAOYSA-N- Molecular formula
- C7H12N4OS
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.07318219
Names & identifiers
- Preferred name
- 4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one
- IUPAC
- 4-amino-6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
- English name
- 4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one
- Molecular formula
- C7H12N4OS
- Molecular weight
- 200.26
Names & synonyms
33509-43-24-amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one4-Amino-6-tert-butyl-3-mercapto-1,2,4-triazin-5(4H)-oneDTXSID0027981EINECS 251-548-4M0G5E4GKE34-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-4-AMINO-6-(1,1-DIMETHYLETHYL)-3,4-DIHYDRO-3-THIOXO-1,2,4-TRIAZIN-5(2H)-ONEas-Triazin-5(4H)-one, 4-amino-6-tert-butyl-3-mercapto-DTXCID3079814-Amino-6-tert-butyl-3-mercapto-1,2,4-triazine-5(4H)-one
Show more names
1,2,4-TriazinoneBUTTPARK 22\07-82Metribuzin intermediate2-Methylamino-5-tertbutyl-1,3,4-thiadiazole4-Amino-3-mercapto-6-tert-butyl-1,2,4-triazine-5(4H)-one4-amino-6-(tert-butyl)-3-mercapto-4,5-dihydro-1,2,4-triazin-...
4-AMINO-6-TERT-BUTYL-3-MERCAPTO-1,2,4-TRIAZIN-5-ONE1,2,4-TRIAZIN-5(2H)-ONE, 4-AMINO-6-(1,1-DIMETHYLETHYL)-3,4-DIHYDRO-3-RefChem:517984251-548-44-amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4h)-one4-Amino-6-(tert-butyl)-3-mercapto-4,5-dihydro-1,2,4-triazin-5-one4-amino-6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-oneMFCD00225752
Database identifiers
- CAS
33509-43-2- PubChem CID
- 676486
- DTXSID
DTXSID0027981- ChEMBL
CHEMBL1586789- UNII
- M0G5E4GKE3
- EC Number
- 251-548-4
- Nikkaji
- J308.497C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 291
Experimental & physicochemical properties
Physical DescriptionOther Solid
Collision Cross Section142.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0027981]
Physicochemical properties
- Melting point
- 215 °C · 215 °C(Solv: acetone (67-64-1); toluene (108-88-3))
- Boiling point
- 284.7 · 284.7±23.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- Solid
- pka
- 15.2 · 15.20±0.40(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
- InChIKey
- OFKAVNQBCRJBJE-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Safety data
- tsca
- TSCA listed
- hs_code
- 2933698090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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