Basic information
- CAS
126335-02-2- Standard SMILES
CCCC/C(=C/C(=O)c1ccccc1)Sc1nncn1N- InChIKey
RJNUFSZVSJUMSN-UHFFFAOYSA-N- Molecular formula
- C15H18N4OS
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.12013238
Names & identifiers
- Preferred name
- 2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
- IUPAC
- (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one
- English name
- 2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
- Molecular formula
- C15H18N4OS
- Molecular weight
- 302.39
Names & synonyms
2-Hepten-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-126335-02-2RefChem:1063269BRN 4266040(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one3-((4-Amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-2-hepten-1-one
Database identifiers
- CAS
126335-02-2- PubChem CID
- 6449596
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 497.7 · 497.7±51.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 1.22 · 1.22±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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