N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C22H21Cl2N5O3S — CID 126348874

About N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 126348874) has the molecular formula C22H21Cl2N5O3S and a molecular weight of 506.42 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 126348874
• Molecular Formula: C22H21Cl2N5O3S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H21Cl2N5O3S/c1-3-11-29-18(12-25-21(31)14-7-9-15(32-2)10-8-14)27-28-22(29)33-13-19(30)26-17-6-4-5-16(23)20(17)24/h3-10H,1,11-13H2,2H3,(H,25,31)(H,26,30)
• InChIKey: HLUNVFZEQVNAIU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
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 N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 126348874) is N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The canonical SMILES for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The InChIKey is HLUNVFZEQVNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3S/c1-3-11-29-18(12-25-21(31)14-7-9-15(32-2)10-8-14)27-28-22(29)33-13-19(30)26-17-6-4-5-16(23)20(17)24/h3-10H,1,11-13H2,2H3,(H,25,31)(H,26,30).

What are the key properties of N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 506.42 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 126348874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).