2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide

C20H14N6OS2 — CID 121036572

About 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 121036572) has the molecular formula C20H14N6OS2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 121036572
• Molecular Formula: C20H14N6OS2
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.07
• IUPAC Name: 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cs1
• InChI: InChI=1S/C20H14N6OS2/c1-12-21-16(11-29-12)20(27)22-14-5-2-4-13(10-14)15-7-8-18-23-24-19(26(18)25-15)17-6-3-9-28-17/h2-11H,1H3,(H,22,27)
• InChIKey: FIRJYZSCTFKOMD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 121036572) is 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)cs1.

What is the InChIKey of 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FIRJYZSCTFKOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS2/c1-12-21-16(11-29-12)20(27)22-14-5-2-4-13(10-14)15-7-8-18-23-24-19(26(18)25-15)17-6-3-9-28-17/h2-11H,1H3,(H,22,27).

What are the key properties of 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide?

2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 121036572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).