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1261351-28-3 molecular structure
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2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

ChemBase ID: 179462
Molecular Formular: C25H34N6O3
Molecular Mass: 466.57586
Monoisotopic Mass: 466.26923898
SMILES and InChIs

SMILES:
C1CN(CCN1CC(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC)CC
Canonical SMILES:
CCOc1ccc(cc1c1[nH]c(=O)c2n(n1)c(CCC)nc2C)C(=O)CN1CCN(CC1)CC
InChI:
InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)
InChIKey:
XWSVFUHSNIIXMW-UHFFFAOYSA-N

Cite this record

CBID:179462 http://www.chembase.cn/molecule-179462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
IUPAC Traditional name
2-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-4-one
Synonyms
2-[2-Ethoxy-5-[2-(4-ethyl-1-piperazinyl)acetyl]phenyl]-5-methyl-7-propyl-imidazo[5,1-f][1,2,4]triazin-4(1H)-one
Vardenafil Acetyl Analogue
CAS Number
1261351-28-3
PubChem SID
164235372
PubChem CID
71752929

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC V098015 external link Add to cart
PubChem 71752929 external link
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Data Source Data ID
PubChem 71752929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.049396  H Acceptors
H Donor LogD (pH = 5.5) -0.48367733 
LogD (pH = 7.4) 1.1440243  Log P 1.3526708 
Molar Refractivity 134.1753 cm3 Polarizability 50.081097 Å3
Polar Surface Area 92.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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