N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C23H22BrF2N5O2S — CID 126366656

About N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126366656) has the molecular formula C23H22BrF2N5O2S and a molecular weight of 550.43 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-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-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 126366656
• Molecular Formula: C23H22BrF2N5O2S
• Molecular Weight: 550.43 g/mol
• Exact Mass: 549.06
• IUPAC Name: N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C23H22BrF2N5O2S/c1-4-8-31-21(14(3)27-22(33)15-7-5-6-13(2)9-15)29-30-23(31)34-12-19(32)28-20-17(24)10-16(25)11-18(20)26/h4-7,9-11,14H,1,8,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1
• InChIKey: QTIHIORNRCDYCN-AWEZNQCLSA-N
• XLogP: 5.04
• 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	550.43
LogP ≤ 5	5.04
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-4,6-difluoroanilino)-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-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126366656) is N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-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-4,6-difluoroanilino)-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-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1cccc(C)c1.

What is the InChIKey of N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The InChIKey is QTIHIORNRCDYCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22BrF2N5O2S/c1-4-8-31-21(14(3)27-22(33)15-7-5-6-13(2)9-15)29-30-23(31)34-12-19(32)28-20-17(24)10-16(25)11-18(20)26/h4-7,9-11,14H,1,8,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 550.43 g/mol, XLogP of 5.04, 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-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).