Basic information
- CAS
28735-27-5- Standard SMILES
CSc1nncc(-c2ccccc2)n1- InChIKey
MAPCYWNEYALWSN-UHFFFAOYSA-N- Molecular formula
- C10H9N3S
- Average molar mass
- 203.27 g/mol
- Monoisotopic mass
- 203.05171829
Names & identifiers
- Preferred name
- 3-(Methylthio)-5-phenyl-1,2,4-triazine
- IUPAC
- 3-methylsulfanyl-5-phenyl-1,2,4-triazine
- English name
- 3-methylsulfanyl-5-phenyl-1,2,4-triazine
- Molecular formula
- C10H9N3S
- Molecular weight
- 203.26
Names & synonyms
28735-27-53-(methylthio)-5-phenyl-1,2,4-triazine1,2,4-Triazine, 3-(methylthio)-5-phenyl-as-Triazine, 3-(methylthio)-5-phenyl-3-(Methylthio)-5-phenyl-as-triazineNSC-146049DTXSID80182893W4Q6459XY9RefChem:1067185DTXCID201053843-methylsulfanyl-5-phenyl-1,2,4-triazine3-(methylsulfanyl)-5-phenyl-1,2,4-triazine
Show more names
5-Phenyl-3-(methylthio)-1,2,4-triazineMethyl 5-phenyl-1,2,4-triazine-3-yl sulfide
MFCD006473523-methylthio-5-phenyl-1,2,4-triazineCHEMBL1362166NSC 146049BRN 0609881NSC146049MLS000729441SCHEMBL2324818
Database identifiers
- CAS
28735-27-5- PubChem CID
- 98541
- DTXSID
DTXSID80182893- ChEMBL
CHEMBL1362166- UNII
- W4Q6459XY9
- Nikkaji
- J91.031G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
Solubility12.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 94 °C · 94 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 409.3 · 409.3±38.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 1.28 · 1.28±0.63(Predicted)
- FDA UNII
- 4 Q6459XY9 · W4Q6459XY9
Chemistry & industry
Suppliers9 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
4 records
Compound notes
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