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667413-64-1 molecular structure
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4-methyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28043
Molecular Formular: C14H19N3OS
Molecular Mass: 277.38516
Monoisotopic Mass: 277.12488324
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)C
Canonical SMILES:
CC(c1nnc(n1C)S)Oc1ccc(cc1)C(C)C
InChI:
InChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19)
InChIKey:
ORCYKNXZCPJCCG-UHFFFAOYSA-N

Cite this record

CBID:28043 http://www.chembase.cn/molecule-28043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-{1-[4-(propan-2-yl)phenoxy]ethyl}-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-[1-(4-isopropylphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[1-(4-Isopropylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
667413-64-1
MDL Number
MFCD04054631
PubChem SID
160991350
PubChem CID
3326048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3326048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6235385  H Acceptors
H Donor LogD (pH = 5.5) 3.3460462 
LogD (pH = 7.4) 3.155332  Log P 3.349199 
Molar Refractivity 80.6963 cm3 Polarizability 30.487297 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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