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

C22H19BrClF2N5O2S — CID 2983659

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

N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide (PubChem CID 2983659) has the molecular formula C22H19BrClF2N5O2S and a molecular weight of 570.85 g/mol. Its IUPAC name is N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
• PubChem CID: 2983659
• Molecular Formula: C22H19BrClF2N5O2S
• Molecular Weight: 570.85 g/mol
• Exact Mass: 569.01
• IUPAC Name: N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C(C)NC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H19BrClF2N5O2S/c1-3-7-31-20(12(2)27-21(33)13-5-4-6-14(24)8-13)29-30-22(31)34-11-18(32)28-19-16(23)9-15(25)10-17(19)26/h3-6,8-10,12H,1,7,11H2,2H3,(H,27,33)(H,28,32)
• InChIKey: JKRUNIRGKKONNB-UHFFFAOYSA-N
• XLogP: 5.38
• 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	570.85
LogP ≤ 5	5.38
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-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide?

The IUPAC name of N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide (CID 2983659) is N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide.

What is the SMILES notation for N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide?

The canonical SMILES for N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide is C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1C(C)NC(=O)c1cccc(Cl)c1.

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

The InChIKey is JKRUNIRGKKONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClF2N5O2S/c1-3-7-31-20(12(2)27-21(33)13-5-4-6-14(24)8-13)29-30-22(31)34-11-18(32)28-19-16(23)9-15(25)10-17(19)26/h3-6,8-10,12H,1,7,11H2,2H3,(H,27,33)(H,28,32).

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

N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide has a molecular weight of 570.85 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide is sourced from PubChem (CID 2983659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).