4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

C25H27ClN4O3S — CID 47094219

About 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide

4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (PubChem CID 47094219) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
• PubChem CID: 47094219
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
• SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27ClN4O3S/c1-5-12-30-22(14-33-21-13-17(4)6-11-20(21)16(2)3)28-29-25(30)34-15-23(31)27-24(32)18-7-9-19(26)10-8-18/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,27,31,32)
• InChIKey: ICHRXSAPEJSIBY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide (CID 47094219) is 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

The InChIKey is ICHRXSAPEJSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-5-12-30-22(14-33-21-13-17(4)6-11-20(21)16(2)3)28-29-25(30)34-15-23(31)27-24(32)18-7-9-19(26)10-8-18/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,27,31,32).

What are the key properties of 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide?

4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide has a molecular weight of 499.04 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 47094219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).