1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole

C14H23N3O4 — CID 74247363

IUPAC1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C14H23N3O4/c1-18-10-13-15-14(11-2-4-19-5-3-11)16-17(13)8-12-9-20-6-7-21-12/h11-12H,2-10H2,1H3
InChIKeyXZPDWLZIZAPPSQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.73
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole

1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 74247363) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID74247363
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C14H23N3O4/c1-18-10-13-15-14(11-2-4-19-5-3-11)16-17(13)8-12-9-20-6-7-21-12/h11-12H,2-10H2,1H3
InChIKeyXZPDWLZIZAPPSQ-UHFFFAOYSA-N
XLogP0.73
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-{[1-(1,4-dioxan-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylethanamine
CID 74244730
1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole
CID 74245306
1-butyl-3-cyclopentyl-5-[(2R)-1,4-dioxan-2-yl]-1,2,4-triazole
CID 97436385
5-cyclopentyl-1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-methyl-1,2,4-triazole
CID 125526210
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
1-cyclohexyl-3-(2-methoxyethyl)-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazole
CID 72838474
3-(1,4-Dioxan-2-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773967
1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole
CID 72859745
2-[5-(2-methoxyethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72860126

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole (CID 74247363) is 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole is COCc1nc(C2CCOCC2)nn1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is XZPDWLZIZAPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-18-10-13-15-14(11-2-4-19-5-3-11)16-17(13)8-12-9-20-6-7-21-12/h11-12H,2-10H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 297.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 74247363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).