N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine

C16H28N4O3 — CID 74244730

IUPACN-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C16H28N4O3/c1-3-19(2)11-15-17-16(13-4-6-21-7-5-13)18-20(15)10-14-12-22-8-9-23-14/h13-14H,3-12H2,1-2H3
InChIKeyJGUPAYLUJCOJSQ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.04
Rot. Bonds6

About N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine

N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine (PubChem CID 74244730) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
PubChem CID74244730
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC NameN-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C16H28N4O3/c1-3-19(2)11-15-17-16(13-4-6-21-7-5-13)18-20(15)10-14-12-22-8-9-23-14/h13-14H,3-12H2,1-2H3
InChIKeyJGUPAYLUJCOJSQ-UHFFFAOYSA-N
XLogP1.04
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine with MolForge

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Related Compounds

1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole
CID 74245306
1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole
CID 74247363
4-Methoxy-1-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidine
CID 136541707
4-{[5-(1,4-dioxan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
CID 72893292
4-[[5-[(2R)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 97444737
4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
CID 97444738
4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70719251
1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 70731405
4-({5-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70733430
4-({4-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70741208
1-(1,4-Dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
CID 72885323
4-[[2-Ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 72931715

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine (CID 74244730) is N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine is CCN(C)Cc1nc(C2CCOCC2)nn1CC1COCCO1.
What is the InChIKey of N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine?
The InChIKey is JGUPAYLUJCOJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-3-19(2)11-15-17-16(13-4-6-21-7-5-13)18-20(15)10-14-12-22-8-9-23-14/h13-14H,3-12H2,1-2H3.
What are the key properties of N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine?
N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine has a molecular weight of 324.43 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-dioxan-2-ylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 74244730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).