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1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

ChemBase ID: 322949
Molecular Formular: C14H15N5OS
Molecular Mass: 301.3668
Monoisotopic Mass: 301.09973113
SMILES and InChIs

SMILES:
n1c(nn(c1C)C)NC(=O)NCc1sc2c(c1)cccc2
Canonical SMILES:
O=C(Nc1nn(c(n1)C)C)NCc1cc2c(s1)cccc2
InChI:
InChI=1S/C14H15N5OS/c1-9-16-13(18-19(9)2)17-14(20)15-8-11-7-10-5-3-4-6-12(10)21-11/h3-7H,8H2,1-2H3,(H2,15,17,18,20)
InChIKey:
MCPZRYXWVSBVSX-UHFFFAOYSA-N

Cite this record

CBID:322949 http://www.chembase.cn/molecule-322949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
IUPAC Traditional name
1-(1-benzothiophen-2-ylmethyl)-3-(dimethyl-1,2,4-triazol-3-yl)urea
Synonyms
N-(1-benzothien-2-ylmethyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.682724  H Acceptors
H Donor LogD (pH = 5.5) 2.3772144 
LogD (pH = 7.4) 2.3771937  Log P 2.3772151 
Molar Refractivity 94.6954 cm3 Polarizability 31.56203 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -3.98 
Polar Surface Area 71.84 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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