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162103783 molecular structure
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4-amino-5-[(naphthalen-2-yloxy)methyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71888
Molecular Formular: C13H12N4OS
Molecular Mass: 272.32558
Monoisotopic Mass: 272.07318202
SMILES and InChIs

SMILES:
n1(c(nnc1COc1cc2c(cc1)cccc2)S)N
Canonical SMILES:
Nn1c(COc2ccc3c(c2)cccc3)nnc1S
InChI:
InChI=1S/C13H12N4OS/c14-17-12(15-16-13(17)19)8-18-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,14H2,(H,16,19)
InChIKey:
PXADMKIXQBCQDD-UHFFFAOYSA-N

Cite this record

CBID:71888 http://www.chembase.cn/molecule-71888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-[(naphthalen-2-yloxy)methyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-[(naphthalen-2-yloxy)methyl]-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-[(2-naphthyloxy)methyl]-4H-1,2,4-triazole-3-thiol
PubChem SID
162103783
PubChem CID
15639597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 15639597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.54173  H Acceptors
H Donor LogD (pH = 5.5) 1.3318127 
LogD (pH = 7.4) 1.1112938  Log P 1.3356273 
Molar Refractivity 79.4599 cm3 Polarizability 30.074203 Å3
Polar Surface Area 65.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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