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1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

ChemBase ID: 340473
Molecular Formular: C17H18N8
Molecular Mass: 334.37842
Monoisotopic Mass: 334.16544262
SMILES and InChIs

SMILES:
c1(c2nnn(c2)CCc2n(cnn2)CC)cn(nc1)c1ccccc1
Canonical SMILES:
CCn1cnnc1CCn1nnc(c1)c1cnn(c1)c1ccccc1
InChI:
InChI=1S/C17H18N8/c1-2-23-13-18-21-17(23)8-9-24-12-16(20-22-24)14-10-19-25(11-14)15-6-4-3-5-7-15/h3-7,10-13H,2,8-9H2,1H3
InChIKey:
LVYYLWWUAHZJID-UHFFFAOYSA-N

Cite this record

CBID:340473 http://www.chembase.cn/molecule-340473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole
IUPAC Traditional name
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(1-phenylpyrazol-4-yl)-1,2,3-triazole
Synonyms
1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13881761 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)
H Acceptors H Donor
LogD (pH = 5.5) 1.6745995  LogD (pH = 7.4) 1.6753296 
Log P 1.6753389  Molar Refractivity 107.8996 cm3
Polarizability 36.9559 Å3 Polar Surface Area 79.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.48  LOG S -2.9 
Polar Surface Area 79.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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