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N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

ChemBase ID: 321693
Molecular Formular: C16H15ClN4O3S
Molecular Mass: 378.8333
Monoisotopic Mass: 378.05533904
SMILES and InChIs

SMILES:
c1([nH]cnn1)SCc1oc(C(=O)NCC(c2c(Cl)cccc2)O)cc1
Canonical SMILES:
O=C(c1ccc(o1)CSc1nnc[nH]1)NCC(c1ccccc1Cl)O
InChI:
InChI=1S/C16H15ClN4O3S/c17-12-4-2-1-3-11(12)13(22)7-18-15(23)14-6-5-10(24-14)8-25-16-19-9-20-21-16/h1-6,9,13,22H,7-8H2,(H,18,23)(H,19,20,21)
InChIKey:
CIQQNLVIQPKYMR-UHFFFAOYSA-N

Cite this record

CBID:321693 http://www.chembase.cn/molecule-321693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
IUPAC Traditional name
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
Synonyms
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.834149  H Acceptors
H Donor LogD (pH = 5.5) 1.4239697 
LogD (pH = 7.4) 1.4102459  Log P 1.424326 
Molar Refractivity 97.9004 cm3 Polarizability 36.34314 Å3
Polar Surface Area 104.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -2.79 
Polar Surface Area 104.04 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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