Home > Compound List > Compound details
54543-38-3 molecular structure
click picture or here to close

bis(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 233193
Molecular Formular: C14H9F2N3S
Molecular Mass: 289.3031664
Monoisotopic Mass: 289.04852474
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)F)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F
InChI:
InChI=1S/C14H9F2N3S/c15-10-3-1-9(2-4-10)13-17-18-14(20)19(13)12-7-5-11(16)6-8-12/h1-8H,(H,18,20)
InChIKey:
ATGAVTDHMVBXRF-UHFFFAOYSA-N

Cite this record

CBID:233193 http://www.chembase.cn/molecule-233193.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
bis(4-fluorophenyl)-1,2,4-triazole-3-thiol
Synonyms
4,5-bis(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
54543-38-3
MDL Number
MFCD04635871
PubChem SID
164289103
PubChem CID
2452194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07815 external link Add to cart Please log in.
Data Source Data ID
PubChem 2452194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2710137  H Acceptors
H Donor LogD (pH = 5.5) 3.404772 
LogD (pH = 7.4) 3.057712  Log P 3.4119 
Molar Refractivity 97.2401 cm3 Polarizability 29.181139 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.017 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