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

C25H26ClN5O4S — CID 126358945

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

propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126358945) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126358945
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1
• InChI: InChI=1S/C25H26ClN5O4S/c1-4-12-31-21(14-27-23(33)19-10-5-6-11-20(19)26)29-30-25(31)36-15-22(32)28-18-9-7-8-17(13-18)24(34)35-16(2)3/h4-11,13,16H,1,12,14-15H2,2-3H3,(H,27,33)(H,28,32)
• InChIKey: JLJMQAVHZDHXIB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.34
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 propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126358945) is propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1.

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

The InChIKey is JLJMQAVHZDHXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-4-12-31-21(14-27-23(33)19-10-5-6-11-20(19)26)29-30-25(31)36-15-22(32)28-18-9-7-8-17(13-18)24(34)35-16(2)3/h4-11,13,16H,1,12,14-15H2,2-3H3,(H,27,33)(H,28,32).

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

propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 528.03 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[5-[[(2-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126358945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).