Home > Compound List > Compound details
94971-19-4 molecular structure
click picture or here to close

5-(morpholin-4-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 249470
Molecular Formular: C12H14N4OS
Molecular Mass: 262.33076
Monoisotopic Mass: 262.08883209
SMILES and InChIs

SMILES:
n1(c(nnc1S)N1CCOCC1)c1ccccc1
Canonical SMILES:
Sc1nnc(n1c1ccccc1)N1CCOCC1
InChI:
InChI=1S/C12H14N4OS/c18-12-14-13-11(15-6-8-17-9-7-15)16(12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,18)
InChIKey:
AEYRHYLWEZZOQB-UHFFFAOYSA-N

Cite this record

CBID:249470 http://www.chembase.cn/molecule-249470.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(morpholin-4-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(morpholin-4-yl)-4-phenyl-1,2,4-triazole-3-thiol
Synonyms
5-morpholin-4-yl-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS Number
94971-19-4
MDL Number
MFCD06655830
PubChem SID
164305380
PubChem CID
4962409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13397 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.008276  H Acceptors
H Donor LogD (pH = 5.5) 1.7670232 
LogD (pH = 7.4) 1.675819  Log P 1.7685 
Molar Refractivity 84.6821 cm3 Polarizability 28.064976 Å3
Polar Surface Area 43.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
0.302 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