3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

C13H21N3O2 — CID 74246487

IUPAC3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESCOCC1(c2n[nH]c(C3CCOCC3)n2)CCC1
InChIInChI=1S/C13H21N3O2/c1-17-9-13(5-2-6-13)12-14-11(15-16-12)10-3-7-18-8-4-10/h10H,2-9H2,1H3,(H,14,15,16)
InChIKeyZJCKMLIWGGYLOR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.77
Rot. Bonds4

About 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 74246487) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID74246487
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESCOCC1(c2n[nH]c(C3CCOCC3)n2)CCC1
InChIInChI=1S/C13H21N3O2/c1-17-9-13(5-2-6-13)12-14-11(15-16-12)10-3-7-18-8-4-10/h10H,2-9H2,1H3,(H,14,15,16)
InChIKeyZJCKMLIWGGYLOR-UHFFFAOYSA-N
XLogP1.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-methylcyclopropyl)ethyl]-3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazole
CID 97923281
3-methyl-5-(tetrahydro-2H-pyran-4-yl)-4H-1,2,4-triazole
CID 62906574
3-ethyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
CID 118564349
5-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazole
CID 53631365
3-(oxan-3-yl)-5-propyl-1H-1,2,4-triazole
CID 53788209
3-cyclohexyl-5-(oxan-4-yl)-1H-1,2,4-triazole
CID 55132952
5-cyclohexyl-3-(oxolan-3-yl)-1H-1,2,4-triazole
CID 61339091
3-cyclopentyl-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 62588226
3-cyclohexyl-5-(2-ethoxyethyl)-1H-1,2,4-triazole
CID 62588227
3-cyclohexyl-5-(2-methoxyethyl)-1H-1,2,4-triazole
CID 62589312
3-cyclopentyl-5-(2-propoxyethyl)-1H-1,2,4-triazole
CID 62717350
3-cyclohexyl-5-(2-propoxyethyl)-1H-1,2,4-triazole
CID 62717351

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 74246487) is 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole is COCC1(c2n[nH]c(C3CCOCC3)n2)CCC1.
What is the InChIKey of 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is ZJCKMLIWGGYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-17-9-13(5-2-6-13)12-14-11(15-16-12)10-3-7-18-8-4-10/h10H,2-9H2,1H3,(H,14,15,16).
What are the key properties of 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 251.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 74246487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).