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

C24H24Cl3N5O2S — CID 124559162

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

2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 124559162) has the molecular formula C24H24Cl3N5O2S and a molecular weight of 552.92 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 124559162
• Molecular Formula: C24H24Cl3N5O2S
• Molecular Weight: 552.92 g/mol
• Exact Mass: 551.07
• IUPAC Name: 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H24Cl3N5O2S/c1-4-9-32-22(21(14(2)3)29-23(34)18-7-5-6-8-19(18)27)30-31-24(32)35-13-20(33)28-17-11-15(25)10-16(26)12-17/h4-8,10-12,14,21H,1,9,13H2,2-3H3,(H,28,33)(H,29,34)/t21-/m0/s1
• InChIKey: CJDTUIBCCVWWCK-NRFANRHFSA-N
• XLogP: 6.28
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.92
LogP ≤ 5	6.28
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-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 124559162) is 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C.

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

The InChIKey is CJDTUIBCCVWWCK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24Cl3N5O2S/c1-4-9-32-22(21(14(2)3)29-23(34)18-7-5-6-8-19(18)27)30-31-24(32)35-13-20(33)28-17-11-15(25)10-16(26)12-17/h4-8,10-12,14,21H,1,9,13H2,2-3H3,(H,28,33)(H,29,34)/t21-/m0/s1.

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

2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 552.92 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124559162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).