Home > Compound List > Compound details
27106-11-2 molecular structure
click picture or here to close

4-butyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

ChemBase ID: 240852
Molecular Formular: C6H11N3OS
Molecular Mass: 173.23604
Monoisotopic Mass: 173.06228299
SMILES and InChIs

SMILES:
n1(c(nnc1O)S)CCCC
Canonical SMILES:
CCCCn1c(O)nnc1S
InChI:
InChI=1S/C6H11N3OS/c1-2-3-4-9-5(10)7-8-6(9)11/h2-4H2,1H3,(H,7,10)(H,8,11)
InChIKey:
KGAKWIYWXDCKRE-UHFFFAOYSA-N

Cite this record

CBID:240852 http://www.chembase.cn/molecule-240852.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
IUPAC Traditional name
4-butyl-5-sulfanyl-1,2,4-triazol-3-ol
Synonyms
4-butyl-5-mercapto-4H-1,2,4-triazol-3-ol
CAS Number
27106-11-2
MDL Number
MFCD06363457
PubChem SID
164296762
PubChem CID
2554464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11281 external link Add to cart Please log in.
Data Source Data ID
PubChem 2554464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.614761  H Acceptors
H Donor LogD (pH = 5.5) 1.5968277 
LogD (pH = 7.4) 1.3970156  Log P 1.600041 
Molar Refractivity 46.9366 cm3 Polarizability 17.267355 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.088 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