methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate

C19H26N4O3 — CID 67578787

IUPACmethyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1nn(CCC2CCNCC2)c(=O)n1-c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-26-18(24)8-7-17-21-22(14-11-15-9-12-20-13-10-15)19(25)23(17)16-5-3-2-4-6-16/h2-6,15,20H,7-14H2,1H3
InChIKeyKNWTUOGWYDCBSG-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.53
Rot. Bonds7

About methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate

methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate (PubChem CID 67578787) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate
PubChem CID67578787
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate
SMILESCOC(=O)CCc1nn(CCC2CCNCC2)c(=O)n1-c1ccccc1
InChIInChI=1S/C19H26N4O3/c1-26-18(24)8-7-17-21-22(14-11-15-9-12-20-13-10-15)19(25)23(17)16-5-3-2-4-6-16/h2-6,15,20H,7-14H2,1H3
InChIKeyKNWTUOGWYDCBSG-UHFFFAOYSA-N
XLogP1.53
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate with MolForge

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Related Compounds

Methyl 1-(anilinocarbonyl)-4-piperidinecarboxylate
CID 894806
4-phenyl-5-(4-piperidinylmethyl)-2-(tetrahydro-2H-pyran-2-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 50955793
2-(Oxolan-2-ylmethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50969966
3-(1-acetylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793114
3-(1-butyrylpiperidin-4-yl)-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 71793115
N-cyclopropyl-2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793780
N-methyl-2-(4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)acetamide
CID 71793786
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 124072038
methyl 3-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 137299282
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299365
methyl 4-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 137299374
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate (CID 67578787) is methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate is COC(=O)CCc1nn(CCC2CCNCC2)c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate?
The InChIKey is KNWTUOGWYDCBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-26-18(24)8-7-17-21-22(14-11-15-9-12-20-13-10-15)19(25)23(17)16-5-3-2-4-6-16/h2-6,15,20H,7-14H2,1H3.
What are the key properties of methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate?
methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate has a molecular weight of 358.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 67578787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).