2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride

C20H29ClN4O3 — CID 70078431

IUPAC2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1nn(CCC2CCNCC2)c(=O)n1-c1ccc(CC(C)C(=O)O)cc1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-14(19(25)26)13-17-3-5-18(6-4-17)24-15(2)22-23(20(24)27)12-9-16-7-10-21-11-8-16;/h3-6,14,16,21H,7-13H2,1-2H3,(H,25,26);1H
InChIKeyGORXSIOOBWSOOC-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.42
Rot. Bonds7

About 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride

2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 70078431) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
PubChem CID70078431
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
SMILESCc1nn(CCC2CCNCC2)c(=O)n1-c1ccc(CC(C)C(=O)O)cc1.Cl
InChIInChI=1S/C20H28N4O3.ClH/c1-14(19(25)26)13-17-3-5-18(6-4-17)24-15(2)22-23(20(24)27)12-9-16-7-10-21-11-8-16;/h3-6,14,16,21H,7-13H2,1-2H3,(H,25,26);1H
InChIKeyGORXSIOOBWSOOC-UHFFFAOYSA-N
XLogP2.42
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride (CID 70078431) is 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride is Cc1nn(CCC2CCNCC2)c(=O)n1-c1ccc(CC(C)C(=O)O)cc1.Cl.
What is the InChIKey of 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is GORXSIOOBWSOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.ClH/c1-14(19(25)26)13-17-3-5-18(6-4-17)24-15(2)22-23(20(24)27)12-9-16-7-10-21-11-8-16;/h3-6,14,16,21H,7-13H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-methyl-5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70078431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).