N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H14Cl3N5O2S — CID 19633014

About N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19633014) has the molecular formula C17H14Cl3N5O2S and a molecular weight of 458.76 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19633014
• Molecular Formula: C17H14Cl3N5O2S
• Molecular Weight: 458.76 g/mol
• Exact Mass: 456.99
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C17H14Cl3N5O2S/c1-25-14(8-27-13-5-4-10(18)7-11(13)19)23-24-17(25)28-9-15(26)22-12-3-2-6-21-16(12)20/h2-7H,8-9H2,1H3,(H,22,26)
• InChIKey: SJAVCJDWUSEQQI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19633014) is N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccnc1Cl.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SJAVCJDWUSEQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5O2S/c1-25-14(8-27-13-5-4-10(18)7-11(13)19)23-24-17(25)28-9-15(26)22-12-3-2-6-21-16(12)20/h2-7H,8-9H2,1H3,(H,22,26).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.76 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19633014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).