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

4-(3-chloro-4-methoxyphenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 510160
Molecular Formular: C11H13ClN4O2
Molecular Mass: 268.69952
Monoisotopic Mass: 268.07270336
SMILES and InChIs

SMILES:
n1(c(=O)[nH]nc1CNC)c1cc(c(cc1)OC)Cl
Canonical SMILES:
CNCc1n[nH]c(=O)n1c1ccc(c(c1)Cl)OC
InChI:
InChI=1S/C11H13ClN4O2/c1-13-6-10-14-15-11(17)16(10)7-3-4-9(18-2)8(12)5-7/h3-5,13H,6H2,1-2H3,(H,15,17)
InChIKey:
XFGOKGJXXBVITR-UHFFFAOYSA-N

Cite this record

CBID:510160 http://www.chembase.cn/molecule-510160.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chloro-4-methoxyphenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-(3-chloro-4-methoxyphenyl)-5-[(methylamino)methyl]-2H-1,2,4-triazol-3-one
Synonyms
4-(3-chloro-4-methoxyphenyl)-5-[(methylamino)methyl]-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 40481804 external link Add to cart
Data Source Data ID Price
ChemBridge
40481804 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 9.1259365  H Acceptors
H Donor LogD (pH = 5.5) -0.9476576 
LogD (pH = 7.4) 0.7472244  Log P 1.0449301 
Molar Refractivity 67.2422 cm3 Polarizability 26.02374 Å3
Polar Surface Area 65.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -2.39 
Polar Surface Area 71.94 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