Home > Compound List > Compound details
93677-89-5 molecular structure
click picture or here to close

4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 58928
Molecular Formular: C8H6Cl2N4S
Molecular Mass: 261.13104
Monoisotopic Mass: 259.96902257
SMILES and InChIs

SMILES:
n1nc(n(c1c1c(cc(cc1)Cl)Cl)N)S
Canonical SMILES:
Clc1ccc(c(c1)Cl)c1nnc(n1N)S
InChI:
InChI=1S/C8H6Cl2N4S/c9-4-1-2-5(6(10)3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey:
MRAFZTIQQGCSTN-UHFFFAOYSA-N

Cite this record

CBID:58928 http://www.chembase.cn/molecule-58928.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
4-Amino-5-(2,4-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Amino-3-(2,4-dichlorophenyl)-5-mercapto-4H-1,2,4-triazole
CAS Number
93677-89-5
MDL Number
MFCD00269269
PubChem SID
162063691
PubChem CID
767247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 767247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.896414  H Acceptors
H Donor LogD (pH = 5.5) 1.9225612 
LogD (pH = 7.4) 1.3660046  Log P 1.9390419 
Molar Refractivity 77.3181 cm3 Polarizability 24.55377 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90 - 92°C expand Show data source
Hydrophobicity(logP)
2.985 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle