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

N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

ChemBase ID: 340380
Molecular Formular: C23H20FN5O2S
Molecular Mass: 449.5006032
Monoisotopic Mass: 449.13217413
SMILES and InChIs

SMILES:
n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccncc1)c1ccc(cc1)F
Canonical SMILES:
COc1ccc(cc1)C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
InChI:
InChI=1S/C23H20FN5O2S/c1-31-20-8-2-17(3-9-20)22(30)26-14-21-27-28-23(32-15-16-10-12-25-13-11-16)29(21)19-6-4-18(24)5-7-19/h2-13H,14-15H2,1H3,(H,26,30)
InChIKey:
FLBUDEKMBURSIW-UHFFFAOYSA-N

Cite this record

CBID:340380 http://www.chembase.cn/molecule-340380.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
IUPAC Traditional name
N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
Synonyms
N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13864886 external link Add to cart
Data Source Data ID Price
ChemBridge
13864886 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 14.871248  H Acceptors
H Donor LogD (pH = 5.5) 3.2365406 
LogD (pH = 7.4) 3.346776  Log P 3.3484352 
Molar Refractivity 133.554 cm3 Polarizability 46.58738 Å3
Polar Surface Area 81.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.3  LOG S -6.73 
Polar Surface Area 81.93 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