2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H19Cl4N5O2S — CID 124559338

About 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124559338) has the molecular formula C22H19Cl4N5O2S and a molecular weight of 559.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 124559338
• Molecular Formula: C22H19Cl4N5O2S
• Molecular Weight: 559.31 g/mol
• Exact Mass: 557.00
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H19Cl4N5O2S/c1-3-8-31-20(12(2)27-21(33)15-6-4-13(23)9-17(15)26)29-30-22(31)34-11-19(32)28-18-10-14(24)5-7-16(18)25/h3-7,9-10,12H,1,8,11H2,2H3,(H,27,33)(H,28,32)/t12-/m0/s1
• InChIKey: PEEBMSSGLRSRGD-LBPRGKRZSA-N
• XLogP: 6.30
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.31
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124559338) is 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is PEEBMSSGLRSRGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19Cl4N5O2S/c1-3-8-31-20(12(2)27-21(33)15-6-4-13(23)9-17(15)26)29-30-22(31)34-11-19(32)28-18-10-14(24)5-7-16(18)25/h3-7,9-10,12H,1,8,11H2,2H3,(H,27,33)(H,28,32)/t12-/m0/s1.

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

2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 559.31 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124559338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).