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7274-58-0 molecular structure
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dimethyl-1,2,4-triazine-3-thiol

ChemBase ID: 246143
Molecular Formular: C5H7N3S
Molecular Mass: 141.19418
Monoisotopic Mass: 141.03606824
SMILES and InChIs

SMILES:
n1c(nnc(c1C)C)S
Canonical SMILES:
Sc1nnc(c(n1)C)C
InChI:
InChI=1S/C5H7N3S/c1-3-4(2)7-8-5(9)6-3/h1-2H3,(H,6,8,9)
InChIKey:
LVLZPNSPPJPGQM-UHFFFAOYSA-N

Cite this record

CBID:246143 http://www.chembase.cn/molecule-246143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl-1,2,4-triazine-3-thiol
IUPAC Traditional name
dimethyl-1,2,4-triazine-3-thiol
Synonyms
5,6-dimethyl-1,2,4-triazine-3-thiol
CAS Number
7274-58-0
MDL Number
MFCD06655323
PubChem SID
164302053
PubChem CID
4028895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12462 external link Add to cart Please log in.
Data Source Data ID
PubChem 4028895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.989977  H Acceptors
H Donor LogD (pH = 5.5) 0.10455095 
LogD (pH = 7.4) 0.094094455  Log P 0.104699045 
Molar Refractivity 39.7244 cm3 Polarizability 14.278546 Å3
Polar Surface Area 38.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.282 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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