1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole

C15H17N3O — CID 5133569

IUPAC1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole
SMILESCCOC(=C=C(C)c1ccccc1)n1ncnc1C
InChIInChI=1S/C15H17N3O/c1-4-19-15(18-13(3)16-11-17-18)10-12(2)14-8-6-5-7-9-14/h5-9,11H,4H2,1-3H3
InChIKeyHXQFUTDOWLMPFC-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.12
Rot. Bonds4

About 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole

1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole (PubChem CID 5133569) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole
PubChem CID5133569
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole
SMILESCCOC(=C=C(C)c1ccccc1)n1ncnc1C
InChIInChI=1S/C15H17N3O/c1-4-19-15(18-13(3)16-11-17-18)10-12(2)14-8-6-5-7-9-14/h5-9,11H,4H2,1-3H3
InChIKeyHXQFUTDOWLMPFC-UHFFFAOYSA-N
XLogP3.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole (CID 5133569) is 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole is CCOC(=C=C(C)c1ccccc1)n1ncnc1C.
What is the InChIKey of 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole?
The InChIKey is HXQFUTDOWLMPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-4-19-15(18-13(3)16-11-17-18)10-12(2)14-8-6-5-7-9-14/h5-9,11H,4H2,1-3H3.
What are the key properties of 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole?
1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole has a molecular weight of 255.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 5133569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).