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

C24H26ClN5O3S — CID 19641688

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

2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 19641688) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
• PubChem CID: 19641688
• Molecular Formula: C24H26ClN5O3S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C24H26ClN5O3S/c1-5-10-30-23(16(4)33-17-11-14(2)21(25)15(3)12-17)28-29-24(30)34-13-20(31)27-19-9-7-6-8-18(19)22(26)32/h5-9,11-12,16H,1,10,13H2,2-4H3,(H2,26,32)(H,27,31)
• InChIKey: UWCVNIVGNUOOTQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?

The IUPAC name of 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 19641688) is 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

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

The canonical SMILES for 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is UWCVNIVGNUOOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-5-10-30-23(16(4)33-17-11-14(2)21(25)15(3)12-17)28-29-24(30)34-13-20(31)27-19-9-7-6-8-18(19)22(26)32/h5-9,11-12,16H,1,10,13H2,2-4H3,(H2,26,32)(H,27,31).

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

2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 500.02 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 19641688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).