2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide

C23H28N6O6S — CID 11489210

About 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide (PubChem CID 11489210) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
• PubChem CID: 11489210
• Molecular Formula: C23H28N6O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide
• SMILES: O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C23H28N6O6S/c30-13-18(32)22(35)21(34)17(31)11-25-27-20(33)14-36-23-28-26-19(12-24-15-7-3-1-4-8-15)29(23)16-9-5-2-6-10-16/h1-11,17-18,21-22,24,30-32,34-35H,12-14H2,(H,27,33)/b25-11+/t17-,18+,21-,22+/m0/s1
• InChIKey: PISATAPEECPUET-JZMFHCSVSA-N
• XLogP: -0.49
• TPSA: 185.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?

The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide (CID 11489210) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide.

What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?

The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?

The InChIKey is PISATAPEECPUET-JZMFHCSVSA-N. The full InChI is InChI=1S/C23H28N6O6S/c30-13-18(32)22(35)21(34)17(31)11-25-27-20(33)14-36-23-28-26-19(12-24-15-7-3-1-4-8-15)29(23)16-9-5-2-6-10-16/h1-11,17-18,21-22,24,30-32,34-35H,12-14H2,(H,27,33)/b25-11+/t17-,18+,21-,22+/m0/s1.

What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide?

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide has a molecular weight of 516.58 g/mol, XLogP of -0.49, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]acetamide is sourced from PubChem (CID 11489210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).