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5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 370647
Molecular Formular: C15H18N6OS2
Molecular Mass: 362.47302
Monoisotopic Mass: 362.09835123
SMILES and InChIs

SMILES:
c1(nnn(c1)CCc1sc(nn1)N)c1sc(cc1)C1OCCCC1
Canonical SMILES:
Nc1nnc(s1)CCn1nnc(c1)c1ccc(s1)C1CCCCO1
InChI:
InChI=1S/C15H18N6OS2/c16-15-19-18-14(24-15)6-7-21-9-10(17-20-21)12-4-5-13(23-12)11-3-1-2-8-22-11/h4-5,9,11H,1-3,6-8H2,(H2,16,19)
InChIKey:
NNIRDZYIKUYTIC-UHFFFAOYSA-N

Cite this record

CBID:370647 http://www.chembase.cn/molecule-370647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(2-{4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18300001 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)
Acid pKa 14.950785  H Acceptors
H Donor LogD (pH = 5.5) 2.4138062 
LogD (pH = 7.4) 2.4138253  Log P 2.4138255 
Molar Refractivity 106.2798 cm3 Polarizability 36.269 Å3
Polar Surface Area 91.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.65  LOG S -3.25 
Polar Surface Area 91.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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