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

C19H26N4O3 — CID 70075400

IUPACmethyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cnn(CCC3CCNCC3)c2=O)cc1
InChIInChI=1S/C19H26N4O3/c1-26-18(24)7-4-15-2-5-17(6-3-15)22-14-21-23(19(22)25)13-10-16-8-11-20-12-9-16/h2-3,5-6,14,16,20H,4,7-13H2,1H3
InChIKeyFCJCHQMMOOBRFN-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.53
Rot. Bonds7

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

methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (PubChem CID 70075400) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
PubChem CID70075400
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cnn(CCC3CCNCC3)c2=O)cc1
InChIInChI=1S/C19H26N4O3/c1-26-18(24)7-4-15-2-5-17(6-3-15)22-14-21-23(19(22)25)13-10-16-8-11-20-12-9-16/h2-3,5-6,14,16,20H,4,7-13H2,1H3
InChIKeyFCJCHQMMOOBRFN-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (CID 70075400) is methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2cnn(CCC3CCNCC3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The InChIKey is FCJCHQMMOOBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-26-18(24)7-4-15-2-5-17(6-3-15)22-14-21-23(19(22)25)13-10-16-8-11-20-12-9-16/h2-3,5-6,14,16,20H,4,7-13H2,1H3.
What are the key properties of methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]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-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is sourced from PubChem (CID 70075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).