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methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

ChemBase ID: 320280
Molecular Formular: C25H31N5OS
Molecular Mass: 449.61154
Monoisotopic Mass: 449.22493164
SMILES and InChIs

SMILES:
n1(c(nnc1SCc1ncccc1)CN(C/C(=C/c1ccccc1)/C)C)CC1OCCC1
Canonical SMILES:
C/C(=C\c1ccccc1)/CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
InChI:
InChI=1S/C25H31N5OS/c1-20(15-21-9-4-3-5-10-21)16-29(2)18-24-27-28-25(30(24)17-23-12-8-14-31-23)32-19-22-11-6-7-13-26-22/h3-7,9-11,13,15,23H,8,12,14,16-19H2,1-2H3/b20-15+
InChIKey:
LNWALDDZDNOEDP-HMMYKYKNSA-N

Cite this record

CBID:320280 http://www.chembase.cn/molecule-320280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
IUPAC Traditional name
methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
Synonyms
(2E)-N,2-dimethyl-3-phenyl-N-{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propen-1-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 10985375 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) 2.6736045  LogD (pH = 7.4) 3.668819 
Log P 3.7183084  Molar Refractivity 133.7766 cm3
Polarizability 50.971016 Å3 Polar Surface Area 56.07 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.24  LOG S -5.52 
Polar Surface Area 56.07 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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