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5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole

ChemBase ID: 320091
Molecular Formular: C14H15N5S
Molecular Mass: 285.3674
Monoisotopic Mass: 285.10481651
SMILES and InChIs

SMILES:
c1(n(ncn1)c1ccc(SC)cc1)Cn1c(ncc1)C
Canonical SMILES:
CSc1ccc(cc1)n1ncnc1Cn1ccnc1C
InChI:
InChI=1S/C14H15N5S/c1-11-15-7-8-18(11)9-14-16-10-17-19(14)12-3-5-13(20-2)6-4-12/h3-8,10H,9H2,1-2H3
InChIKey:
MKKPWUMCXQPBAS-UHFFFAOYSA-N

Cite this record

CBID:320091 http://www.chembase.cn/molecule-320091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazole
IUPAC Traditional name
5-[(2-methylimidazol-1-yl)methyl]-1-[4-(methylsulfanyl)phenyl]-1,2,4-triazole
Synonyms
5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[4-(methylthio)phenyl]-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.0217028  LogD (pH = 7.4) 1.804358 
Log P 2.0266721  Molar Refractivity 82.5845 cm3
Polarizability 31.333626 Å3 Polar Surface Area 48.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.86  LOG S -2.87 
Polar Surface Area 48.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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