2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C26H28Cl2FN5O2S — CID 126350725

About 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126350725) has the molecular formula C26H28Cl2FN5O2S and a molecular weight of 564.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126350725
• Molecular Formula: C26H28Cl2FN5O2S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.13
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H28Cl2FN5O2S/c1-5-10-34-24(22(11-15(2)3)31-25(36)19-9-7-17(27)12-20(19)28)32-33-26(34)37-14-23(35)30-21-13-18(29)8-6-16(21)4/h5-9,12-13,15,22H,1,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/t22-/m0/s1
• InChIKey: KFZRVOOWQOZFAO-QFIPXVFZSA-N
• XLogP: 6.47
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	6.47
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 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126350725) is 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is KFZRVOOWQOZFAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2S/c1-5-10-34-24(22(11-15(2)3)31-25(36)19-9-7-17(27)12-20(19)28)32-33-26(34)37-14-23(35)30-21-13-18(29)8-6-16(21)4/h5-9,12-13,15,22H,1,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/t22-/m0/s1.

What are the key properties of 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 564.51 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126350725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).