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1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

ChemBase ID: 340481
Molecular Formular: C18H21FN6
Molecular Mass: 340.3979432
Monoisotopic Mass: 340.18117292
SMILES and InChIs

SMILES:
C1(c2nc(nn2CCCC)Cn2ncnc2)(CC1)c1c(F)cccc1
Canonical SMILES:
CCCCn1nc(nc1C1(CC1)c1ccccc1F)Cn1cncn1
InChI:
InChI=1S/C18H21FN6/c1-2-3-10-25-17(22-16(23-25)11-24-13-20-12-21-24)18(8-9-18)14-6-4-5-7-15(14)19/h4-7,12-13H,2-3,8-11H2,1H3
InChIKey:
PWWYODWGZLJVTP-UHFFFAOYSA-N

Cite this record

CBID:340481 http://www.chembase.cn/molecule-340481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
IUPAC Traditional name
1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
Synonyms
1-butyl-5-[1-(2-fluorophenyl)cyclopropyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 3.536434  LogD (pH = 7.4) 3.5366845 
Log P 3.5366876  Molar Refractivity 127.3566 cm3
Polarizability 34.814537 Å3 Polar Surface Area 61.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -3.67 
Polar Surface Area 61.42 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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