N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide

C25H26BrCl2N5O2S — CID 124559202

About N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide

N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide (PubChem CID 124559202) has the molecular formula C25H26BrCl2N5O2S and a molecular weight of 611.39 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
• PubChem CID: 124559202
• Molecular Formula: C25H26BrCl2N5O2S
• Molecular Weight: 611.39 g/mol
• Exact Mass: 609.04
• IUPAC Name: N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H26BrCl2N5O2S/c1-5-10-33-23(15(4)29-24(35)18-8-7-17(27)12-20(18)28)31-32-25(33)36-13-22(34)30-21-9-6-16(26)11-19(21)14(2)3/h5-9,11-12,14-15H,1,10,13H2,2-4H3,(H,29,35)(H,30,34)/t15-/m1/s1
• InChIKey: PLNRRISZCXCRFP-OAHLLOKOSA-N
• XLogP: 6.88
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.39
LogP ≤ 5	6.88
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 N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide (CID 124559202) is N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?

The InChIKey is PLNRRISZCXCRFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26BrCl2N5O2S/c1-5-10-33-23(15(4)29-24(35)18-8-7-17(27)12-20(18)28)31-32-25(33)36-13-22(34)30-21-9-6-16(26)11-19(21)14(2)3/h5-9,11-12,14-15H,1,10,13H2,2-4H3,(H,29,35)(H,30,34)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?

N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide has a molecular weight of 611.39 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 124559202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).