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2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole

ChemBase ID: 340033
Molecular Formular: C11H14N8S2
Molecular Mass: 322.41246
Monoisotopic Mass: 322.07828449
SMILES and InChIs

SMILES:
n1c(nn(c1CSc1sc(nn1)C)CC)Cn1ncnc1
Canonical SMILES:
CCn1nc(nc1CSc1nnc(s1)C)Cn1cncn1
InChI:
InChI=1S/C11H14N8S2/c1-3-19-10(5-20-11-16-15-8(2)21-11)14-9(17-19)4-18-7-12-6-13-18/h6-7H,3-5H2,1-2H3
InChIKey:
ARSXLABGUHHPMR-UHFFFAOYSA-N

Cite this record

CBID:340033 http://www.chembase.cn/molecule-340033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
IUPAC Traditional name
2-({[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
Synonyms
2-({[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-thiadiazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13814999 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) 0.43622315  LogD (pH = 7.4) 0.43644753 
Log P 0.4364504  Molar Refractivity 107.1762 cm3
Polarizability 30.461449 Å3 Polar Surface Area 87.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.55  LOG S -2.02 
Polar Surface Area 87.2 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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