N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C24H26BrN5O2S — CID 126358412

About N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126358412) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• PubChem CID: 126358412
• Molecular Formula: C24H26BrN5O2S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.10
• IUPAC Name: N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H26BrN5O2S/c1-5-12-30-22(17(4)26-23(32)18-8-6-15(2)7-9-18)28-29-24(30)33-14-21(31)27-20-11-10-19(25)13-16(20)3/h5-11,13,17H,1,12,14H2,2-4H3,(H,26,32)(H,27,31)/t17-/m0/s1
• InChIKey: ZFTOPUYOTJKUPI-KRWDZBQOSA-N
• XLogP: 5.07
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.07
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-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126358412) is N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1.

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

The InChIKey is ZFTOPUYOTJKUPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-5-12-30-22(17(4)26-23(32)18-8-6-15(2)7-9-18)28-29-24(30)33-14-21(31)27-20-11-10-19(25)13-16(20)3/h5-11,13,17H,1,12,14H2,2-4H3,(H,26,32)(H,27,31)/t17-/m0/s1.

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

N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 528.48 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126358412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).