3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid

C20H28N4O3 — CID 70073975

IUPAC3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
SMILESCc1nn(CCC2CCN(C)CC2)c(=O)n1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H28N4O3/c1-15-21-23(14-11-17-9-12-22(2)13-10-17)20(27)24(15)18-6-3-16(4-7-18)5-8-19(25)26/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,26)
InChIKeyRPBNYXIYQJQTNO-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.09
Rot. Bonds7

About 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid

3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid (PubChem CID 70073975) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
PubChem CID70073975
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
SMILESCc1nn(CCC2CCN(C)CC2)c(=O)n1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H28N4O3/c1-15-21-23(14-11-17-9-12-22(2)13-10-17)20(27)24(15)18-6-3-16(4-7-18)5-8-19(25)26/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,26)
InChIKeyRPBNYXIYQJQTNO-UHFFFAOYSA-N
XLogP2.09
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid (CID 70073975) is 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid is Cc1nn(CCC2CCN(C)CC2)c(=O)n1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The InChIKey is RPBNYXIYQJQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15-21-23(14-11-17-9-12-22(2)13-10-17)20(27)24(15)18-6-3-16(4-7-18)5-8-19(25)26/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid?
3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 70073975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).