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

C16H25N3O3 — CID 74245306

IUPAC1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCC1(c2nc(C3CCOCC3)nn2CC2COCCO2)CC1
InChIInChI=1S/C16H25N3O3/c1-16(4-5-16)15-17-14(12-2-6-20-7-3-12)18-19(15)10-13-11-21-8-9-22-13/h12-13H,2-11H2,1H3
InChIKeyHHIRMEKWINOZLO-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.64
Rot. Bonds4

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

1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 74245306) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID74245306
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCC1(c2nc(C3CCOCC3)nn2CC2COCCO2)CC1
InChIInChI=1S/C16H25N3O3/c1-16(4-5-16)15-17-14(12-2-6-20-7-3-12)18-19(15)10-13-11-21-8-9-22-13/h12-13H,2-11H2,1H3
InChIKeyHHIRMEKWINOZLO-UHFFFAOYSA-N
XLogP1.64
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole (CID 74245306) is 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole is CC1(c2nc(C3CCOCC3)nn2CC2COCCO2)CC1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is HHIRMEKWINOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(4-5-16)15-17-14(12-2-6-20-7-3-12)18-19(15)10-13-11-21-8-9-22-13/h12-13H,2-11H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole?
1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 307.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-5-(1-methylcyclopropyl)-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 74245306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).