N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

C26H17N5O3S — CID 3996656

About N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3996656) has the molecular formula C26H17N5O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
• PubChem CID: 3996656
• Molecular Formula: C26H17N5O3S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
• SMILES: Cc1nnc2sc(-c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)nn12
• InChI: InChI=1S/C26H17N5O3S/c1-15-28-29-26-31(15)30-24(35-26)16-9-11-20(12-10-16)27-23(32)19-7-4-6-17(13-19)21-14-18-5-2-3-8-22(18)34-25(21)33/h2-14H,1H3,(H,27,32)
• InChIKey: GDESRKVUAKKOCK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?

The IUPAC name of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3996656) is N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.

What is the SMILES notation for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?

The canonical SMILES for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is Cc1nnc2sc(-c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)nn12.

What is the InChIKey of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?

The InChIKey is GDESRKVUAKKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O3S/c1-15-28-29-26-31(15)30-24(35-26)16-9-11-20(12-10-16)27-23(32)19-7-4-6-17(13-19)21-14-18-5-2-3-8-22(18)34-25(21)33/h2-14H,1H3,(H,27,32).

What are the key properties of N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?

N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 479.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3996656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).