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2-[5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

ChemBase ID: 510111
Molecular Formular: C15H18N6O2S
Molecular Mass: 346.40742
Monoisotopic Mass: 346.12119485
SMILES and InChIs

SMILES:
c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(n(nc2)CCO)C1
Canonical SMILES:
OCCn1ncc2c1CN(C2)Cc1ccc(o1)Sc1nncn1C
InChI:
InChI=1S/C15H18N6O2S/c1-19-10-16-18-15(19)24-14-3-2-12(23-14)8-20-7-11-6-17-21(4-5-22)13(11)9-20/h2-3,6,10,22H,4-5,7-9H2,1H3
InChIKey:
XIOPJHBOIODETF-UHFFFAOYSA-N

Cite this record

CBID:510111 http://www.chembase.cn/molecule-510111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
IUPAC Traditional name
2-[5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
Synonyms
2-[5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40473595 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.394823  H Acceptors
H Donor LogD (pH = 5.5) 0.060983635 
LogD (pH = 7.4) 0.21306561  Log P 0.21539368 
Molar Refractivity 104.7104 cm3 Polarizability 34.55468 Å3
Polar Surface Area 85.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.39  LOG S -1.7 
Polar Surface Area 85.14 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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