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

C13H21N3O — CID 169179770

IUPAC3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene
SMILESC/C=C(\C)C1(Cc2nncn2C)COC1.C=C
InChIInChI=1S/C11H17N3O.C2H4/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3;1-2/h4,8H,5-7H2,1-3H3;1-2H2/b9-4+;
InChIKeyDXXQDQMYTYOIMN-JOKMOOFLSA-N
MW235.33 g/mol
LogP2.14
Rot. Bonds3

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

3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene (PubChem CID 169179770) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene.

Molecular Properties

Compound Name3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene
PubChem CID169179770
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene
SMILESC/C=C(\C)C1(Cc2nncn2C)COC1.C=C
InChIInChI=1S/C11H17N3O.C2H4/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3;1-2/h4,8H,5-7H2,1-3H3;1-2H2/b9-4+;
InChIKeyDXXQDQMYTYOIMN-JOKMOOFLSA-N
XLogP2.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.14
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-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3-methoxycyclobutyl]-4-methyl-1,2,4-triazole
CID 171511110
3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole
CID 169179771

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;ethene?
The IUPAC name of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene (CID 169179770) is 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene.
What is the SMILES notation for 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene?
The canonical SMILES for 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene is C/C=C(\C)C1(Cc2nncn2C)COC1.C=C.
What is the InChIKey of 3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene?
The InChIKey is DXXQDQMYTYOIMN-JOKMOOFLSA-N. The full InChI is InChI=1S/C11H17N3O.C2H4/c1-4-9(2)11(6-15-7-11)5-10-13-12-8-14(10)3;1-2/h4,8H,5-7H2,1-3H3;1-2H2/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;ethene?
3-[[3-[(E)-but-2-en-2-yl]oxetan-3-yl]methyl]-4-methyl-1,2,4-triazole;ethene has a molecular weight of 235.33 g/mol, XLogP of 2.14, 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;ethene is sourced from PubChem (CID 169179770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).