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

C25H28BrN5O2S — CID 126368309

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

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126368309) has the molecular formula C25H28BrN5O2S and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 126368309
• Molecular Formula: C25H28BrN5O2S
• Molecular Weight: 542.50 g/mol
• Exact Mass: 541.11
• IUPAC Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C25H28BrN5O2S/c1-6-10-31-23(18(5)27-24(33)19-9-7-8-15(2)11-19)29-30-25(31)34-14-22(32)28-21-13-17(4)16(3)12-20(21)26/h6-9,11-13,18H,1,10,14H2,2-5H3,(H,27,33)(H,28,32)/t18-/m0/s1
• InChIKey: WFEKUEYEZQWMDA-SFHVURJKSA-N
• XLogP: 5.37
• 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	542.50
LogP ≤ 5	5.37
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-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126368309) is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(C)c1.

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

The InChIKey is WFEKUEYEZQWMDA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28BrN5O2S/c1-6-10-31-23(18(5)27-24(33)19-9-7-8-15(2)11-19)29-30-25(31)34-14-22(32)28-21-13-17(4)16(3)12-20(21)26/h6-9,11-13,18H,1,10,14H2,2-5H3,(H,27,33)(H,28,32)/t18-/m0/s1.

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

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 542.50 g/mol, XLogP of 5.37, 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-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126368309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).