N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H17IN6OS — CID 45133741

About N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 45133741) has the molecular formula C22H17IN6OS and a molecular weight of 540.39 g/mol. Its IUPAC name is N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 45133741
• Molecular Formula: C22H17IN6OS
• Molecular Weight: 540.39 g/mol
• Exact Mass: 540.02
• IUPAC Name: N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cccc(I)c1
• InChI: InChI=1S/C22H17IN6OS/c23-18-6-4-5-16(13-18)14-25-26-20(30)15-31-22-28-27-21(17-9-11-24-12-10-17)29(22)19-7-2-1-3-8-19/h1-14H,15H2,(H,26,30)/b25-14+
• InChIKey: UQHBQJVOYVRHPC-AFUMVMLFSA-N
• XLogP: 4.18
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 45133741) is N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cccc(I)c1.

What is the InChIKey of N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is UQHBQJVOYVRHPC-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H17IN6OS/c23-18-6-4-5-16(13-18)14-25-26-20(30)15-31-22-28-27-21(17-9-11-24-12-10-17)29(22)19-7-2-1-3-8-19/h1-14H,15H2,(H,26,30)/b25-14+.

What are the key properties of N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 540.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-iodophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 45133741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).