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2,6-dimethoxy-3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridine

ChemBase ID: 450100
Molecular Formular: C13H18N4O2
Molecular Mass: 262.30762
Monoisotopic Mass: 262.14297584
SMILES and InChIs

SMILES:
c1(nc(n[nH]1)CC(C)C)c1c(nc(cc1)OC)OC
Canonical SMILES:
COc1nc(OC)ccc1c1[nH]nc(n1)CC(C)C
InChI:
InChI=1S/C13H18N4O2/c1-8(2)7-10-14-12(17-16-10)9-5-6-11(18-3)15-13(9)19-4/h5-6,8H,7H2,1-4H3,(H,14,16,17)
InChIKey:
JCTSQBRZSLDDEI-UHFFFAOYSA-N

Cite this record

CBID:450100 http://www.chembase.cn/molecule-450100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxy-3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridine
IUPAC Traditional name
2,6-dimethoxy-3-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]pyridine
Synonyms
3-(3-isobutyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30674798 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.4689407  H Acceptors
H Donor LogD (pH = 5.5) 3.20032 
LogD (pH = 7.4) 2.9472368  Log P 3.204867 
Molar Refractivity 83.8185 cm3 Polarizability 27.966898 Å3
Polar Surface Area 72.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.83  LOG S -3.53 
Polar Surface Area 72.92 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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