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

3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-methyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

ChemBase ID: 370108
Molecular Formular: C16H18FN7O2
Molecular Mass: 359.3582232
Monoisotopic Mass: 359.15060107
SMILES and InChIs

SMILES:
c1([nH]c(NC(=O)N(Cc2nc(on2)C(C)C)C)nn1)c1c(F)cccc1
Canonical SMILES:
O=C(N(Cc1noc(n1)C(C)C)C)Nc1nnc([nH]1)c1ccccc1F
InChI:
InChI=1S/C16H18FN7O2/c1-9(2)14-18-12(23-26-14)8-24(3)16(25)20-15-19-13(21-22-15)10-6-4-5-7-11(10)17/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,25)
InChIKey:
CITUJHFJRLTCGW-UHFFFAOYSA-N

Cite this record

CBID:370108 http://www.chembase.cn/molecule-370108.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-methyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
IUPAC Traditional name
3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea
Synonyms
N'-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18222970 external link Add to cart
Data Source Data ID Price
ChemBridge
18222970 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 7.3481927  H Acceptors
H Donor LogD (pH = 5.5) 2.5575116 
LogD (pH = 7.4) 2.298517  Log P 2.5628142 
Molar Refractivity 105.7349 cm3 Polarizability 34.336163 Å3
Polar Surface Area 112.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.74  LOG S -3.3 
Polar Surface Area 112.83 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