methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H21Cl2N5O4S — CID 126358678

About methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126358678) has the molecular formula C23H21Cl2N5O4S and a molecular weight of 534.43 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126358678
• Molecular Formula: C23H21Cl2N5O4S
• Molecular Weight: 534.43 g/mol
• Exact Mass: 533.07
• IUPAC Name: methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C23H21Cl2N5O4S/c1-3-10-30-19(12-26-21(32)14-8-9-16(24)17(25)11-14)28-29-23(30)35-13-20(31)27-18-7-5-4-6-15(18)22(33)34-2/h3-9,11H,1,10,12-13H2,2H3,(H,26,32)(H,27,31)
• InChIKey: YCGINRMZLGKKLR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126358678) is methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is YCGINRMZLGKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O4S/c1-3-10-30-19(12-26-21(32)14-8-9-16(24)17(25)11-14)28-29-23(30)35-13-20(31)27-18-7-5-4-6-15(18)22(33)34-2/h3-9,11H,1,10,12-13H2,2H3,(H,26,32)(H,27,31).

What are the key properties of methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 534.43 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126358678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).