Home > Compound List > Compound details
 molecular structure
click picture or here to close

6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

ChemBase ID: 321429
Molecular Formular: C12H13N5OS
Molecular Mass: 275.32952
Monoisotopic Mass: 275.08408106
SMILES and InChIs

SMILES:
c12c(ncn(c1=O)C(c1nnc([nH]1)C)C)sc(c2)C
Canonical SMILES:
Cc1nnc([nH]1)C(n1cnc2c(c1=O)cc(s2)C)C
InChI:
InChI=1S/C12H13N5OS/c1-6-4-9-11(19-6)13-5-17(12(9)18)7(2)10-14-8(3)15-16-10/h4-5,7H,1-3H3,(H,14,15,16)
InChIKey:
ZHWNALYUZYWSDZ-UHFFFAOYSA-N

Cite this record

CBID:321429 http://www.chembase.cn/molecule-321429.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
IUPAC Traditional name
6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
Synonyms
6-methyl-3-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11150155 external link Add to cart
Data Source Data ID Price
ChemBridge
11150155 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.240415  H Acceptors
H Donor LogD (pH = 5.5) 0.9503535 
LogD (pH = 7.4) 0.9507006  Log P 0.9512634 
Molar Refractivity 75.1633 cm3 Polarizability 26.487011 Å3
Polar Surface Area 74.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.2  LOG S -2.69 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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