5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

C11H17N3O — CID 74236016

IUPAC5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC/C=C/Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C11H17N3O/c1-2-3-4-10-12-11(14-13-10)9-5-7-15-8-6-9/h2-3,9H,4-8H2,1H3,(H,12,13,14)/b3-2+
InChIKeyBFYGKHPAGSOYEN-NSCUHMNNSA-N
MW207.28 g/mol
LogP1.82
Rot. Bonds3

About 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 74236016) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID74236016
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
SMILESC/C=C/Cc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C11H17N3O/c1-2-3-4-10-12-11(14-13-10)9-5-7-15-8-6-9/h2-3,9H,4-8H2,1H3,(H,12,13,14)/b3-2+
InChIKeyBFYGKHPAGSOYEN-NSCUHMNNSA-N
XLogP1.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole (CID 74236016) is 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole is C/C=C/Cc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is BFYGKHPAGSOYEN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-3-4-10-12-11(14-13-10)9-5-7-15-8-6-9/h2-3,9H,4-8H2,1H3,(H,12,13,14)/b3-2+.
What are the key properties of 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole?
5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 207.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-3-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 74236016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).