2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide

C19H19ClN5O3S+ — CID 5021125

About 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 5021125) has the molecular formula C19H19ClN5O3S+ and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 5021125
• Molecular Formula: C19H19ClN5O3S+
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
• SMILES: CC[n+]1c(SCC(=O)NN=Cc2ccc(O)cc2O)n[nH]c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H18ClN5O3S/c1-2-25-18(12-3-6-14(20)7-4-12)23-24-19(25)29-11-17(28)22-21-10-13-5-8-15(26)9-16(13)27/h3-10H,2,11H2,1H3,(H3,21,22,26,27,28)/p+1
• InChIKey: FDSVWQJUJVHMCT-UHFFFAOYSA-O
• XLogP: 2.69
• TPSA: 114.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 5021125) is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide is CC[n+]1c(SCC(=O)NN=Cc2ccc(O)cc2O)n[nH]c1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide?

The InChIKey is FDSVWQJUJVHMCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN5O3S/c1-2-25-18(12-3-6-14(20)7-4-12)23-24-19(25)29-11-17(28)22-21-10-13-5-8-15(26)9-16(13)27/h3-10H,2,11H2,1H3,(H3,21,22,26,27,28)/p+1.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 432.91 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).