1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone

C19H33N5O2 — CID 70714643

IUPAC1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C19H33N5O2/c1-3-12-26-15-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)2)14-23-9-5-4-6-10-23/h16H,3-15H2,1-2H3
InChIKeyLVGGRZPXPQZJOC-UHFFFAOYSA-N
MW363.51 g/mol
LogP1.93
Rot. Bonds7

About 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone

1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone (PubChem CID 70714643) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
PubChem CID70714643
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C19H33N5O2/c1-3-12-26-15-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)2)14-23-9-5-4-6-10-23/h16H,3-15H2,1-2H3
InChIKeyLVGGRZPXPQZJOC-UHFFFAOYSA-N
XLogP1.93
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone (CID 70714643) is 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCCC(c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The InChIKey is LVGGRZPXPQZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-3-12-26-15-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)2)14-23-9-5-4-6-10-23/h16H,3-15H2,1-2H3.
What are the key properties of 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone has a molecular weight of 363.51 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 70714643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).