methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H25ClN4O4S — CID 3575692

About methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3575692) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3575692
• Molecular Formula: C24H25ClN4O4S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.13
• IUPAC Name: methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1Cl
• InChI: InChI=1S/C24H25ClN4O4S/c1-5-11-29-20(13-33-22-15(2)7-6-8-16(22)3)27-28-24(29)34-14-21(30)26-19-12-17(23(31)32-4)9-10-18(19)25/h5-10,12H,1,11,13-14H2,2-4H3,(H,26,30)
• InChIKey: PMGAMENGQDBFDE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
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 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3575692) is methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1Cl.

What is the InChIKey of methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is PMGAMENGQDBFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-5-11-29-20(13-33-22-15(2)7-6-8-16(22)3)27-28-24(29)34-14-21(30)26-19-12-17(23(31)32-4)9-10-18(19)25/h5-10,12H,1,11,13-14H2,2-4H3,(H,26,30).

What are the key properties of methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 501.01 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3575692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).