2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol

C42H38N12O4 — CID 139240799

About 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol (PubChem CID 139240799) has the molecular formula C42H38N12O4 and a molecular weight of 774.85 g/mol. Its IUPAC name is 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

• Compound Name: 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol
• PubChem CID: 139240799
• Molecular Formula: C42H38N12O4
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.31
• IUPAC Name: 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol
• SMILES: C/C(=N\Nc1nnc(-c2ccc(-c3nnc(N/N=C(\C)c4ccccc4O)n3/N=C(\C)c3ccccc3O)cc2)n1/N=C(\C)c1ccccc1O)c1ccccc1O
• InChI: InChI=1S/C42H38N12O4/c1-25(31-13-5-9-17-35(31)55)43-47-41-49-45-39(53(41)51-27(3)33-15-7-11-19-37(33)57)29-21-23-30(24-22-29)40-46-50-42(48-44-26(2)32-14-6-10-18-36(32)56)54(40)52-28(4)34-16-8-12-20-38(34)58/h5-24,55-58H,1-4H3,(H,47,49)(H,48,50)/b43-25+,44-26+,51-27+,52-28+
• InChIKey: FAFTYZJVOYLLLW-GKXKTTGJSA-N
• XLogP: 7.24
• TPSA: 215.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol?

The IUPAC name of 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol (CID 139240799) is 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol.

What is the SMILES notation for 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol?

The canonical SMILES for 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1nnc(-c2ccc(-c3nnc(N/N=C(\C)c4ccccc4O)n3/N=C(\C)c3ccccc3O)cc2)n1/N=C(\C)c1ccccc1O)c1ccccc1O.

What is the InChIKey of 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol?

The InChIKey is FAFTYZJVOYLLLW-GKXKTTGJSA-N. The full InChI is InChI=1S/C42H38N12O4/c1-25(31-13-5-9-17-35(31)55)43-47-41-49-45-39(53(41)51-27(3)33-15-7-11-19-37(33)57)29-21-23-30(24-22-29)40-46-50-42(48-44-26(2)32-14-6-10-18-36(32)56)54(40)52-28(4)34-16-8-12-20-38(34)58/h5-24,55-58H,1-4H3,(H,47,49)(H,48,50)/b43-25+,44-26+,51-27+,52-28+.

What are the key properties of 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol?

2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 774.85 g/mol, XLogP of 7.24, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-N-[[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[4-[4-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]phenyl]-1,2,4-triazol-3-yl]amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 139240799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).