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MFCD00207345 molecular structure
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1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea

ChemBase ID: 84408
Molecular Formular: C9H8Cl2N6OS
Molecular Mass: 319.17042
Monoisotopic Mass: 317.98573527
SMILES and InChIs

SMILES:
[nH]1c(nnc1SC)NC(=O)Nc1cc(nc(c1)Cl)Cl
Canonical SMILES:
CSc1nnc([nH]1)NC(=O)Nc1cc(Cl)nc(c1)Cl
InChI:
InChI=1S/C9H8Cl2N6OS/c1-19-9-15-7(16-17-9)14-8(18)12-4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H3,12,13,14,15,16,17,18)
InChIKey:
UVPCMDDFWSRJTJ-UHFFFAOYSA-N

Cite this record

CBID:84408 http://www.chembase.cn/molecule-84408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
IUPAC Traditional name
1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
Synonyms
N-(2,6-dichloro-4-pyridyl)-N'-[5-(methylthio)-4H-1,2,4-triazol-3-yl]urea
MDL Number
MFCD00207345
PubChem SID
162071524
PubChem CID
2782056

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR27279 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7534614  H Acceptors
H Donor LogD (pH = 5.5) 2.4465437 
LogD (pH = 7.4) 1.9197232  Log P 2.467222 
Molar Refractivity 80.5046 cm3 Polarizability 28.132658 Å3
Polar Surface Area 95.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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