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669729-27-5 molecular structure
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4-ethyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27902
Molecular Formular: C13H17N3S
Molecular Mass: 247.35918
Monoisotopic Mass: 247.11431856
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)C(C)C)CC
Canonical SMILES:
CCn1c(S)nnc1c1ccc(cc1)C(C)C
InChI:
InChI=1S/C13H17N3S/c1-4-16-12(14-15-13(16)17)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H,15,17)
InChIKey:
DNADHHDEAPRXAM-UHFFFAOYSA-N

Cite this record

CBID:27902 http://www.chembase.cn/molecule-27902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(4-isopropylphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
669729-27-5
MDL Number
MFCD04058802
PubChem SID
160991209
PubChem CID
3814550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3814550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.24253  H Acceptors
H Donor LogD (pH = 5.5) 3.521218 
LogD (pH = 7.4) 3.4660628  Log P 3.5220447 
Molar Refractivity 85.6498 cm3 Polarizability 28.660442 Å3
Polar Surface Area 30.71 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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