N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H22F2N4O2S — CID 112782159

About N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 112782159) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 112782159
• Molecular Formula: C22H22F2N4O2S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C22H22F2N4O2S/c1-4-12-28-19(16-7-5-6-14(2)13-16)26-27-22(28)31-15(3)20(29)25-17-8-10-18(11-9-17)30-21(23)24/h4-11,13,15,21H,1,12H2,2-3H3,(H,25,29)
• InChIKey: VSNAYGJMMFLSQO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
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 N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 112782159) is N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccc(C)c1.

What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is VSNAYGJMMFLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-4-12-28-19(16-7-5-6-14(2)13-16)26-27-22(28)31-15(3)20(29)25-17-8-10-18(11-9-17)30-21(23)24/h4-11,13,15,21H,1,12H2,2-3H3,(H,25,29).

What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 444.51 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 112782159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).