N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H20Cl2N6O2S — CID 6130269

About N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6130269) has the molecular formula C24H20Cl2N6O2S and a molecular weight of 527.44 g/mol. Its IUPAC name is N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6130269
• Molecular Formula: C24H20Cl2N6O2S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.07
• IUPAC Name: N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C\c3cccc(Cl)c3Cl)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C24H20Cl2N6O2S/c1-2-34-19-10-8-18(9-11-19)32-23(17-6-4-12-27-13-17)30-31-24(32)35-15-21(33)29-28-14-16-5-3-7-20(25)22(16)26/h3-14H,2,15H2,1H3,(H,29,33)/b28-14-
• InChIKey: DYTOGGWYIACFLM-MUXKCCDJSA-N
• XLogP: 5.28
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6130269) is N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C\c3cccc(Cl)c3Cl)nnc2-c2cccnc2)cc1.

What is the InChIKey of N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DYTOGGWYIACFLM-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H20Cl2N6O2S/c1-2-34-19-10-8-18(9-11-19)32-23(17-6-4-12-27-13-17)30-31-24(32)35-15-21(33)29-28-14-16-5-3-7-20(25)22(16)26/h3-14H,2,15H2,1H3,(H,29,33)/b28-14-.

What are the key properties of N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 527.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6130269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).