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

4-benzyl-3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 410300
Molecular Formular: C21H24N4O
Molecular Mass: 348.44146
Monoisotopic Mass: 348.19501141
SMILES and InChIs

SMILES:
n1(c(n[nH]c1=O)C1CCN(Cc2ccccc2)CC1)Cc1ccccc1
Canonical SMILES:
O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C21H24N4O/c26-21-23-22-20(25(21)16-18-9-5-2-6-10-18)19-11-13-24(14-12-19)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,23,26)
InChIKey:
YOOXBEKDAKVEJH-UHFFFAOYSA-N

Cite this record

CBID:410300 http://www.chembase.cn/molecule-410300.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-benzyl-5-(1-benzylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
Synonyms
4-benzyl-5-(1-benzyl-4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 24379537 external link Add to cart
Data Source Data ID Price
ChemBridge
24379537 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 10.535935  H Acceptors
H Donor LogD (pH = 5.5) 0.36317888 
LogD (pH = 7.4) 1.9199823  Log P 3.4275408 
Molar Refractivity 103.0138 cm3 Polarizability 39.640553 Å3
Polar Surface Area 47.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.02  LOG S -3.47 
Polar Surface Area 53.92 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