3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole

C19H19F2N3O2S — CID 60585581

About 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole

3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 60585581) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 60585581
• Molecular Formula: C19H19F2N3O2S
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.12
• IUPAC Name: 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SC(C)c2ccc(OC(F)F)cc2)nnc1-c1ccoc1C
• InChI: InChI=1S/C19H19F2N3O2S/c1-4-10-24-17(16-9-11-25-12(16)2)22-23-19(24)27-13(3)14-5-7-15(8-6-14)26-18(20)21/h4-9,11,13,18H,1,10H2,2-3H3
• InChIKey: QNKWNCZKZDKRSC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 53.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 60585581) is 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SC(C)c2ccc(OC(F)F)cc2)nnc1-c1ccoc1C.

What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is QNKWNCZKZDKRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-4-10-24-17(16-9-11-25-12(16)2)22-23-19(24)27-13(3)14-5-7-15(8-6-14)26-18(20)21/h4-9,11,13,18H,1,10H2,2-3H3.

What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?

3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 391.44 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 60585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).