2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid

C17H23N5O3 — CID 74248076

IUPAC2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCN1CCC(Cc2nc(Cn3ccccc3=O)n(CC(=O)O)n2)CC1
InChIInChI=1S/C17H23N5O3/c1-20-8-5-13(6-9-20)10-14-18-15(22(19-14)12-17(24)25)11-21-7-3-2-4-16(21)23/h2-4,7,13H,5-6,8-12H2,1H3,(H,24,25)
InChIKeyCVUXKXWREJLPAM-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.46
Rot. Bonds6

About 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74248076) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID74248076
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCN1CCC(Cc2nc(Cn3ccccc3=O)n(CC(=O)O)n2)CC1
InChIInChI=1S/C17H23N5O3/c1-20-8-5-13(6-9-20)10-14-18-15(22(19-14)12-17(24)25)11-21-7-3-2-4-16(21)23/h2-4,7,13H,5-6,8-12H2,1H3,(H,24,25)
InChIKeyCVUXKXWREJLPAM-UHFFFAOYSA-N
XLogP0.46
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid with MolForge

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Related Compounds

4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 72855043
2-[3-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxo-1-pyridinyl]acetic acid
CID 22973373
2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 72871904
3-[1-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 82907483
2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid
CID 82897271
N-ethyl-2-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 110754675
1-[2-(4-chloropiperidin-1-yl)ethyl]pyridin-2-one
CID 82907199
2-[3-[(2-methoxyphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 74234775
4-benzyl-1-methylpiperidine;ethane
CID 142009767
4-[[1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 70720465
1-[2-oxo-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]pyridin-2-one
CID 71993940

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid (CID 74248076) is 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid is CN1CCC(Cc2nc(Cn3ccccc3=O)n(CC(=O)O)n2)CC1.
What is the InChIKey of 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is CVUXKXWREJLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-20-8-5-13(6-9-20)10-14-18-15(22(19-14)12-17(24)25)11-21-7-3-2-4-16(21)23/h2-4,7,13H,5-6,8-12H2,1H3,(H,24,25).
What are the key properties of 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylpiperidin-4-yl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74248076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).