N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H24Cl2N4O2S — CID 42977598

About N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42977598) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 42977598
• Molecular Formula: C23H24Cl2N4O2S
• Molecular Weight: 491.44 g/mol
• Exact Mass: 490.10
• IUPAC Name: N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1OC
• InChI: InChI=1S/C23H24Cl2N4O2S/c1-5-12-29-21(18-8-6-7-9-20(18)31-4)27-28-23(29)32-15(3)22(30)26-14(2)17-11-10-16(24)13-19(17)25/h5-11,13-15H,1,12H2,2-4H3,(H,26,30)
• InChIKey: UBDOJMRRFXBFTA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.44
LogP ≤ 5	5.80
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-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42977598) is N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1OC.

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

The InChIKey is UBDOJMRRFXBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-5-12-29-21(18-8-6-7-9-20(18)31-4)27-28-23(29)32-15(3)22(30)26-14(2)17-11-10-16(24)13-19(17)25/h5-11,13-15H,1,12H2,2-4H3,(H,26,30).

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

N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 491.44 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42977598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).