2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C25H27Cl2N5O2S — CID 126351164

About 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126351164) has the molecular formula C25H27Cl2N5O2S and a molecular weight of 532.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126351164
• Molecular Formula: C25H27Cl2N5O2S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C25H27Cl2N5O2S/c1-5-11-32-23(22(15(2)3)29-24(34)19-10-9-17(26)13-20(19)27)30-31-25(32)35-14-21(33)28-18-8-6-7-16(4)12-18/h5-10,12-13,15,22H,1,11,14H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: KYYODURVNKCWCA-JOCHJYFZSA-N
• XLogP: 5.94
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	5.94
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-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126351164) is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

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

The InChIKey is KYYODURVNKCWCA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2S/c1-5-11-32-23(22(15(2)3)29-24(34)19-10-9-17(26)13-20(19)27)30-31-25(32)35-14-21(33)28-18-8-6-7-16(4)12-18/h5-10,12-13,15,22H,1,11,14H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1.

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

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 532.50 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126351164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).