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(2E)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide

ChemBase ID: 420288
Molecular Formular: C20H22N4OS2
Molecular Mass: 398.54488
Monoisotopic Mass: 398.12350334
SMILES and InChIs

SMILES:
n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)/C=C/c1sccc1)C)C
Canonical SMILES:
O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)/C=C/c1cccs1
InChI:
InChI=1S/C20H22N4OS2/c1-14-7-4-5-8-16(14)13-27-20-23-22-19(24(20)3)15(2)21-18(25)11-10-17-9-6-12-26-17/h4-12,15H,13H2,1-3H3,(H,21,25)/b11-10+
InChIKey:
YBZGCDJYRHJGRH-ZHACJKMWSA-N

Cite this record

CBID:420288 http://www.chembase.cn/molecule-420288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
IUPAC Traditional name
(2E)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
Synonyms
(2E)-N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-thienyl)acrylamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.87377  H Acceptors
H Donor LogD (pH = 5.5) 4.423417 
LogD (pH = 7.4) 4.4234424  Log P 4.423443 
Molar Refractivity 115.1051 cm3 Polarizability 42.78808 Å3
Polar Surface Area 59.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.71  LOG S -7.2 
Polar Surface Area 59.81 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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