2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

C21H21N5OS — CID 7818939

About 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine

2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 7818939) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• PubChem CID: 7818939
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• SMILES: C=CCn1c(COc2cccc(C)c2)nnc1SCc1cn2ccccc2n1
• InChI: InChI=1S/C21H21N5OS/c1-3-10-26-20(14-27-18-8-6-7-16(2)12-18)23-24-21(26)28-15-17-13-25-11-5-4-9-19(25)22-17/h3-9,11-13H,1,10,14-15H2,2H3
• InChIKey: BQHOPDHBTLTOPC-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 57.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 7818939) is 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is C=CCn1c(COc2cccc(C)c2)nnc1SCc1cn2ccccc2n1.

What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The InChIKey is BQHOPDHBTLTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-10-26-20(14-27-18-8-6-7-16(2)12-18)23-24-21(26)28-15-17-13-25-11-5-4-9-19(25)22-17/h3-9,11-13H,1,10,14-15H2,2H3.

What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 391.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 7818939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).