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109307-01-9 molecular structure
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5-chloro-3-(methylsulfanyl)-6-phenyl-1,2,4-triazine

ChemBase ID: 802894
Molecular Formular: C10H8ClN3S
Molecular Mass: 237.70862
Monoisotopic Mass: 237.01274595
SMILES and InChIs

SMILES:
n1nc(nc(c1c1ccccc1)Cl)SC
Canonical SMILES:
CSc1nnc(c(n1)Cl)c1ccccc1
InChI:
InChI=1S/C10H8ClN3S/c1-15-10-12-9(11)8(13-14-10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:
MFZXIHFXFSBIIY-UHFFFAOYSA-N

Cite this record

CBID:802894 http://www.chembase.cn/molecule-802894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-(methylsulfanyl)-6-phenyl-1,2,4-triazine
IUPAC Traditional name
5-chloro-3-(methylsulfanyl)-6-phenyl-1,2,4-triazine
Synonyms
5-CHLORO-3-(METHYLTHIO)-6-PHENYL-1,2,4-TRIAZINE
CAS Number
109307-01-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19498 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19498 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.234266  LogD (pH = 7.4) 3.2342663 
Log P 3.2342663  Molar Refractivity 65.9208 cm3
Polarizability 25.48975 Å3 Polar Surface Area 38.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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