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

C20H17F2N5OS — CID 17307643

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 17307643) has the molecular formula C20H17F2N5OS and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• PubChem CID: 17307643
• Molecular Formula: C20H17F2N5OS
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.11
• IUPAC Name: 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
• SMILES: C=CCn1c(SCc2cn3ccccc3n2)nnc1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C20H17F2N5OS/c1-2-10-27-18(14-6-8-16(9-7-14)28-19(21)22)24-25-20(27)29-13-15-12-26-11-4-3-5-17(26)23-15/h2-9,11-12,19H,1,10,13H2
• InChIKey: OZOUZWRGKXNZOP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 57.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	4.67
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-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine?

The IUPAC name of 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine (CID 17307643) is 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine.

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

The canonical SMILES for 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is C=CCn1c(SCc2cn3ccccc3n2)nnc1-c1ccc(OC(F)F)cc1.

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

The InChIKey is OZOUZWRGKXNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS/c1-2-10-27-18(14-6-8-16(9-7-14)28-19(21)22)24-25-20(27)29-13-15-12-26-11-4-3-5-17(26)23-15/h2-9,11-12,19H,1,10,13H2.

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

2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 413.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 17307643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).