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2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

ChemBase ID: 323924
Molecular Formular: C17H22N6S
Molecular Mass: 342.46178
Monoisotopic Mass: 342.16266573
SMILES and InChIs

SMILES:
n1(c(nc(n1)CCSC)Cn1c(c(nc1)C)C)c1nc(ccc1)C
Canonical SMILES:
CSCCc1nc(n(n1)c1cccc(n1)C)Cn1cnc(c1C)C
InChI:
InChI=1S/C17H22N6S/c1-12-6-5-7-16(19-12)23-17(20-15(21-23)8-9-24-4)10-22-11-18-13(2)14(22)3/h5-7,11H,8-10H2,1-4H3
InChIKey:
HEFVRMYGDJXPKD-UHFFFAOYSA-N

Cite this record

CBID:323924 http://www.chembase.cn/molecule-323924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine
IUPAC Traditional name
2-{5-[(4,5-dimethylimidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-6-methylpyridine
Synonyms
2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11501599 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Log P 2.3  LOG S -3.66 
Polar Surface Area 61.42 Å2 Rotatable Bonds
H Acceptors H Donor
Molar Refractivity 99.5798 cm3 Polarizability 36.92476 Å3
Polar Surface Area 61.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.6090583 
LogD (pH = 7.4) 2.5439057  Log P 2.701309 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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