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

C18H28N6O2 — CID 72938755

IUPAC1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC(c2nnc(Cn3ccnc3C)n2C)CC1
InChIInChI=1S/C18H28N6O2/c1-4-11-26-13-17(25)23-8-5-15(6-9-23)18-21-20-16(22(18)3)12-24-10-7-19-14(24)2/h7,10,15H,4-6,8-9,11-13H2,1-3H3
InChIKeyPNDUNGJKUFLIHA-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.50
Rot. Bonds7

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

1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone (PubChem CID 72938755) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
PubChem CID72938755
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC(c2nnc(Cn3ccnc3C)n2C)CC1
InChIInChI=1S/C18H28N6O2/c1-4-11-26-13-17(25)23-8-5-15(6-9-23)18-21-20-16(22(18)3)12-24-10-7-19-14(24)2/h7,10,15H,4-6,8-9,11-13H2,1-3H3
InChIKeyPNDUNGJKUFLIHA-UHFFFAOYSA-N
XLogP1.50
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone (CID 72938755) is 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCC(c2nnc(Cn3ccnc3C)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
The InChIKey is PNDUNGJKUFLIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-4-11-26-13-17(25)23-8-5-15(6-9-23)18-21-20-16(22(18)3)12-24-10-7-19-14(24)2/h7,10,15H,4-6,8-9,11-13H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone?
1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone has a molecular weight of 360.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 72938755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).