2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

C18H15ClN8O3 — CID 170983129

About 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide

2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (PubChem CID 170983129) has the molecular formula C18H15ClN8O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
• PubChem CID: 170983129
• Molecular Formula: C18H15ClN8O3
• Molecular Weight: 426.82 g/mol
• Exact Mass: 426.10
• IUPAC Name: 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
• SMILES: CC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2cc3oc(Cl)cc3n12
• InChI: InChI=1S/C18H15ClN8O3/c1-9(2)17-24-25(18(29)11-5-12-10(27(11)17)6-13(19)30-12)7-16(28)21-14-3-4-15-22-20-8-26(15)23-14/h3-6,8-9H,7H2,1-2H3,(H,21,23,28)
• InChIKey: BAAUPALCHDKKHY-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 124.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.82
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?

The IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide (CID 170983129) is 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide.

What is the SMILES notation for 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?

The canonical SMILES for 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2cc3oc(Cl)cc3n12.

What is the InChIKey of 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?

The InChIKey is BAAUPALCHDKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8O3/c1-9(2)17-24-25(18(29)11-5-12-10(27(11)17)6-13(19)30-12)7-16(28)21-14-3-4-15-22-20-8-26(15)23-14/h3-6,8-9H,7H2,1-2H3,(H,21,23,28).

What are the key properties of 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide?

2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide has a molecular weight of 426.82 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide is sourced from PubChem (CID 170983129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).