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

C24H27ClN4O3S — CID 19632548

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

N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19632548) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19632548
• Molecular Formula: C24H27ClN4O3S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H27ClN4O3S/c1-5-12-29-22(14-32-19-9-6-17(7-10-19)16(2)3)27-28-24(29)33-15-23(30)26-20-13-18(25)8-11-21(20)31-4/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30)
• InChIKey: FSNATDGVOBDTPO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	5.56
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 N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19632548) is N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC.

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

The InChIKey is FSNATDGVOBDTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-5-12-29-22(14-32-19-9-6-17(7-10-19)16(2)3)27-28-24(29)33-15-23(30)26-20-13-18(25)8-11-21(20)31-4/h5-11,13,16H,1,12,14-15H2,2-4H3,(H,26,30).

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

N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.03 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19632548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).