2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

C26H24ClN5O3S — CID 4518184

About 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 4518184) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• PubChem CID: 4518184
• Molecular Formula: C26H24ClN5O3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• SMILES: CCOc1ccc(-[n+]2c(SCC(=O)NN=C(C)c3ccccc3[O-])n[nH]c2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H24ClN5O3S/c1-3-35-21-14-12-20(13-15-21)32-25(18-8-10-19(27)11-9-18)30-31-26(32)36-16-24(34)29-28-17(2)22-6-4-5-7-23(22)33/h4-15H,3,16H2,1-2H3,(H2,28,29,33,34)
• InChIKey: OHLDRGBJJYRYII-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The IUPAC name of 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 4518184) is 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

What is the SMILES notation for 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The canonical SMILES for 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is CCOc1ccc(-[n+]2c(SCC(=O)NN=C(C)c3ccccc3[O-])n[nH]c2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The InChIKey is OHLDRGBJJYRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-3-35-21-14-12-20(13-15-21)32-25(18-8-10-19(27)11-9-18)30-31-26(32)36-16-24(34)29-28-17(2)22-6-4-5-7-23(22)33/h4-15H,3,16H2,1-2H3,(H2,28,29,33,34).

What are the key properties of 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 522.03 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 4518184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).