2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

C25H23N6O2S+ — CID 76665790

About 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (PubChem CID 76665790) has the molecular formula C25H23N6O2S+ and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
• PubChem CID: 76665790
• Molecular Formula: C25H23N6O2S+
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
• SMILES: Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2nc[n+](C3CCCCO3)[nH]2)s1
• InChI: InChI=1S/C25H22N6O2S/c1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3/p+1
• InChIKey: HNEFFSAJTLFISI-UHFFFAOYSA-O
• XLogP: 4.62
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The IUPAC name of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (CID 76665790) is 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.

What is the SMILES notation for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The canonical SMILES for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2nc[n+](C3CCCCO3)[nH]2)s1.

What is the InChIKey of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The InChIKey is HNEFFSAJTLFISI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N6O2S/c1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3/p+1.

What are the key properties of 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde has a molecular weight of 471.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[5-[2-(oxan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 76665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).