3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one

C23H29N5O — CID 166079846

About 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one

3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one (PubChem CID 166079846) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
• PubChem CID: 166079846
• Molecular Formula: C23H29N5O
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.24
• IUPAC Name: 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
• SMILES: C=C/C=C\n1c(C)cn(C(=C)/C=C(\C=C)C(CC2CCC2)c2nncn2C)c1=O
• InChI: InChI=1S/C23H29N5O/c1-6-8-12-27-18(4)15-28(23(27)29)17(3)13-20(7-2)21(14-19-10-9-11-19)22-25-24-16-26(22)5/h6-8,12-13,15-16,19,21H,1-3,9-11,14H2,4-5H3/b12-8-,20-13+
• InChIKey: YFYWNQQIPNYBEW-WQESZTHLSA-N
• XLogP: 4.30
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one (CID 166079846) is 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one.

What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one is C=C/C=C\n1c(C)cn(C(=C)/C=C(\C=C)C(CC2CCC2)c2nncn2C)c1=O.

What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

The InChIKey is YFYWNQQIPNYBEW-WQESZTHLSA-N. The full InChI is InChI=1S/C23H29N5O/c1-6-8-12-27-18(4)15-28(23(27)29)17(3)13-20(7-2)21(14-19-10-9-11-19)22-25-24-16-26(22)5/h6-8,12-13,15-16,19,21H,1-3,9-11,14H2,4-5H3/b12-8-,20-13+.

What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one has a molecular weight of 391.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one is sourced from PubChem (CID 166079846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).