1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H18F2N4O3S — CID 16542689

About 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 16542689) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• PubChem CID: 16542689
• Molecular Formula: C22H18F2N4O3S
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.11
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• SMILES: CC(Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H18F2N4O3S/c1-14(19(29)15-6-8-17(9-7-15)31-21(23)24)32-22-27-26-20(16-4-2-10-25-12-16)28(22)13-18-5-3-11-30-18/h2-12,14,21H,13H2,1H3
• InChIKey: FVGIGAZCYKXYEN-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 83.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 16542689) is 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)c1ccc(OC(F)F)cc1.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The InChIKey is FVGIGAZCYKXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-14(19(29)15-6-8-17(9-7-15)31-21(23)24)32-22-27-26-20(16-4-2-10-25-12-16)28(22)13-18-5-3-11-30-18/h2-12,14,21H,13H2,1H3.

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 456.47 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 16542689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).