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

C25H18N6O3S — CID 1366300

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

N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1366300) has the molecular formula C25H18N6O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 1366300
• Molecular Formula: C25H18N6O3S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.12
• IUPAC Name: N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1coc2ccccc2c1=O
• InChI: InChI=1S/C25H18N6O3S/c32-22(28-27-14-18-15-34-21-9-5-4-8-20(21)23(18)33)16-35-25-30-29-24(17-10-12-26-13-11-17)31(25)19-6-2-1-3-7-19/h1-15H,16H2,(H,28,32)
• InChIKey: VWTLOLQDTICFHP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 115.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1366300) is N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1coc2ccccc2c1=O.

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

The InChIKey is VWTLOLQDTICFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S/c32-22(28-27-14-18-15-34-21-9-5-4-8-20(21)23(18)33)16-35-25-30-29-24(17-10-12-26-13-11-17)31(25)19-6-2-1-3-7-19/h1-15H,16H2,(H,28,32).

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

N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 482.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1366300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).