2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide

C25H24Cl5N5O2S — CID 126362724

About 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide

2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126362724) has the molecular formula C25H24Cl5N5O2S and a molecular weight of 635.83 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126362724
• Molecular Formula: C25H24Cl5N5O2S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 633.01
• IUPAC Name: 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H24Cl5N5O2S/c1-4-7-35-23(21(8-13(2)3)32-24(37)15-6-5-14(26)9-16(15)27)33-34-25(35)38-12-22(36)31-20-11-18(29)17(28)10-19(20)30/h4-6,9-11,13,21H,1,7-8,12H2,2-3H3,(H,31,36)(H,32,37)/t21-/m0/s1
• InChIKey: IPYUAVASFSKQKS-NRFANRHFSA-N
• XLogP: 7.98
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126362724) is 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is IPYUAVASFSKQKS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24Cl5N5O2S/c1-4-7-35-23(21(8-13(2)3)32-24(37)15-6-5-14(26)9-16(15)27)33-34-25(35)38-12-22(36)31-20-11-18(29)17(28)10-19(20)30/h4-6,9-11,13,21H,1,7-8,12H2,2-3H3,(H,31,36)(H,32,37)/t21-/m0/s1.

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

2,4-dichloro-N-[(1S)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 635.83 g/mol, XLogP of 7.98, 11 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)-3-methyl-1-[5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126362724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).