5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H18N6OS — CID 4502724

About 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4502724) has the molecular formula C29H18N6OS and a molecular weight of 498.57 g/mol. Its IUPAC name is 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4502724
• Molecular Formula: C29H18N6OS
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.13
• IUPAC Name: 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)sc2nc(-c3cccnc3)nn12
• InChI: InChI=1S/C29H18N6OS/c36-28-25(37-29-31-27(33-35(28)29)22-9-6-14-30-17-22)16-23-18-34(24-10-2-1-3-11-24)32-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-18H
• InChIKey: PPYBZCQCRCVOBP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 77.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4502724) is 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)sc2nc(-c3cccnc3)nn12.

What is the InChIKey of 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is PPYBZCQCRCVOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6OS/c36-28-25(37-29-31-27(33-35(28)29)22-9-6-14-30-17-22)16-23-18-34(24-10-2-1-3-11-24)32-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-18H.

What are the key properties of 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 498.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4502724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).