3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole

C11H17N3O — CID 169179771

IUPAC3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\C)C1(Cc2nncn2C)COC1
InChIInChI=1S/C11H17N3O/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3/h4,8H,5-7H2,1-3H3/b9-4+
InChIKeyQHWPXSBZEJNIIA-RUDMXATFSA-N
MW207.28 g/mol
LogP1.34
Rot. Bonds3

About 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole

3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 169179771) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
PubChem CID169179771
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
SMILESC/C=C(\C)C1(Cc2nncn2C)COC1
InChIInChI=1S/C11H17N3O/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3/h4,8H,5-7H2,1-3H3/b9-4+
InChIKeyQHWPXSBZEJNIIA-RUDMXATFSA-N
XLogP1.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3E)-4-bromopenta-1,3-dien-2-yl]oxetan-3-yl]-fluoromethyl]-4-methyl-1,2,4-triazole
CID 150280152
(3E)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]hexa-1,3,5-trien-2-amine
CID 167186757
3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene
CID 169179770

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole (CID 169179771) is 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole is C/C=C(\C)C1(Cc2nncn2C)COC1.
What is the InChIKey of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is QHWPXSBZEJNIIA-RUDMXATFSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3/h4,8H,5-7H2,1-3H3/b9-4+.
What are the key properties of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole?
3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 207.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 169179771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).