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669729-28-6 molecular structure
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4-methyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27901
Molecular Formular: C12H15N3S
Molecular Mass: 233.3326
Monoisotopic Mass: 233.0986685
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)C(C)C)C
Canonical SMILES:
CC(c1ccc(cc1)c1nnc(n1C)S)C
InChI:
InChI=1S/C12H15N3S/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(16)15(11)3/h4-8H,1-3H3,(H,14,16)
InChIKey:
IDGXTEBIKJEDRP-UHFFFAOYSA-N

Cite this record

CBID:27901 http://www.chembase.cn/molecule-27901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-isopropylphenyl)-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-(4-Isopropylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
669729-28-6
MDL Number
MFCD04058731
PubChem SID
160991208
PubChem CID
3719467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3719467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.2057495  H Acceptors
H Donor LogD (pH = 5.5) 3.16434 
LogD (pH = 7.4) 3.1046643  Log P 3.1652367 
Molar Refractivity 80.9012 cm3 Polarizability 26.815254 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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