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

C22H27N5O — CID 170732291

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

3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one (PubChem CID 170732291) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one
• PubChem CID: 170732291
• Molecular Formula: C22H27N5O
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.22
• IUPAC Name: 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]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(c2nncn2C)C2CCC2)c1=O
• InChI: InChI=1S/C22H27N5O/c1-6-8-12-26-17(4)14-27(22(26)28)16(3)13-18(7-2)20(19-10-9-11-19)21-24-23-15-25(21)5/h6-8,12-15,19-20H,1-3,9-11H2,4-5H3/b12-8-,18-13+
• InChIKey: KHDCTRCMGVQJCR-ZVRSJVCFSA-N
• XLogP: 3.91
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	3.91
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-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one (CID 170732291) is 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]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-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]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(c2nncn2C)C2CCC2)c1=O.

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

The InChIKey is KHDCTRCMGVQJCR-ZVRSJVCFSA-N. The full InChI is InChI=1S/C22H27N5O/c1-6-8-12-26-17(4)14-27(22(26)28)16(3)13-18(7-2)20(19-10-9-11-19)21-24-23-15-25(21)5/h6-8,12-15,19-20H,1-3,9-11H2,4-5H3/b12-8-,18-13+.

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

3-[(1Z)-buta-1,3-dienyl]-1-[(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one has a molecular weight of 377.49 g/mol, XLogP of 3.91, 8 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-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-yl]-4-methylimidazol-2-one is sourced from PubChem (CID 170732291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).