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53065-47-7 molecular structure
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4-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

ChemBase ID: 86456
Molecular Formular: C5H9N3OS
Molecular Mass: 159.20946
Monoisotopic Mass: 159.04663292
SMILES and InChIs

SMILES:
n1c(n(C(C)C)c(n1)O)S
Canonical SMILES:
CC(n1c(O)nnc1S)C
InChI:
InChI=1S/C5H9N3OS/c1-3(2)8-4(9)6-7-5(8)10/h3H,1-2H3,(H,6,9)(H,7,10)
InChIKey:
PHDLLTVRFGQCDQ-UHFFFAOYSA-N

Cite this record

CBID:86456 http://www.chembase.cn/molecule-86456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-ol
IUPAC Traditional name
4-isopropyl-5-sulfanyl-1,2,4-triazol-3-ol
Synonyms
4-Isopropyl-5-mercapto-4H-1,2,4-triazol-3-ol
4-(Prop-2-yl)-5-sulphanyl-4H-1,2,4-triazol-3-ol
5-Hydroxy-4-isopropyl-4H-1,2,4-triazole-3-thiol
CAS Number
53065-47-7
MDL Number
MFCD00068125
PubChem SID
162073572
PubChem CID
2743305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29581 external link Add to cart Please log in.
Data Source Data ID
PubChem 2743305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.528315  H Acceptors
H Donor LogD (pH = 5.5) 1.0456125 
LogD (pH = 7.4) 0.8192703  Log P 1.049525 
Molar Refractivity 42.2304 cm3 Polarizability 15.439788 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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