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419540-45-7 molecular structure
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5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 122820
Molecular Formular: C9H9N3OS
Molecular Mass: 207.25226
Monoisotopic Mass: 207.04663292
SMILES and InChIs

SMILES:
[nH]1c(nnc1S)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)c1nnc([nH]1)S
InChI:
InChI=1S/C9H9N3OS/c1-13-7-4-2-3-6(5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
InChIKey:
RTTMZCCBDAJGRW-UHFFFAOYSA-N

Cite this record

CBID:122820 http://www.chembase.cn/molecule-122820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Synonyms
5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
419540-45-7
MDL Number
MFCD20502545
PubChem SID
162217173
PubChem CID
12190356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12190356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.718015  H Acceptors
H Donor LogD (pH = 5.5) 1.5362977 
LogD (pH = 7.4) 1.349103  Log P 1.5388803 
Molar Refractivity 68.2769 cm3 Polarizability 22.11449 Å3
Polar Surface Area 50.8 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

INTERNET

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