4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate

C27H27N5O4S — CID 6038578

About 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate

4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (PubChem CID 6038578) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
• PubChem CID: 6038578
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
• SMILES: CC/C(=N\NC(=O)CSc1n[nH]c(-c2ccc(OC)c(OC)c2)[n+]1-c1ccccc1)c1ccc([O-])cc1
• InChI: InChI=1S/C27H27N5O4S/c1-4-22(18-10-13-21(33)14-11-18)28-29-25(34)17-37-27-31-30-26(32(27)20-8-6-5-7-9-20)19-12-15-23(35-2)24(16-19)36-3/h5-16H,4,17H2,1-3H3,(H2,28,29,33,34)
• InChIKey: GVKJLSRDLGRYDN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

The IUPAC name of 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate (CID 6038578) is 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate.

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

The canonical SMILES for 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is CC/C(=N\NC(=O)CSc1n[nH]c(-c2ccc(OC)c(OC)c2)[n+]1-c1ccccc1)c1ccc([O-])cc1.

What is the InChIKey of 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate?

The InChIKey is GVKJLSRDLGRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-4-22(18-10-13-21(33)14-11-18)28-29-25(34)17-37-27-31-30-26(32(27)20-8-6-5-7-9-20)19-12-15-23(35-2)24(16-19)36-3/h5-16H,4,17H2,1-3H3,(H2,28,29,33,34).

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

4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate has a molecular weight of 517.61 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate is sourced from PubChem (CID 6038578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).