6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid

C22H25ClN6O5 — CID 170439720

About 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid

6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid (PubChem CID 170439720) has the molecular formula C22H25ClN6O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid
• PubChem CID: 170439720
• Molecular Formula: C22H25ClN6O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.16
• IUPAC Name: 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid
• SMILES: COc1c(Nc2cc(Cl)nnc2C(=O)O)cccc1-c1ncn(CCCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C22H25ClN6O5/c1-22(2,3)34-17(30)9-6-10-29-12-24-20(28-29)13-7-5-8-14(19(13)33-4)25-15-11-16(23)26-27-18(15)21(31)32/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,25,26)(H,31,32)
• InChIKey: YBCMZGLOGVJRQE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid?

The IUPAC name of 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid (CID 170439720) is 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid is COc1c(Nc2cc(Cl)nnc2C(=O)O)cccc1-c1ncn(CCCC(=O)OC(C)(C)C)n1.

What is the InChIKey of 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid?

The InChIKey is YBCMZGLOGVJRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O5/c1-22(2,3)34-17(30)9-6-10-29-12-24-20(28-29)13-7-5-8-14(19(13)33-4)25-15-11-16(23)26-27-18(15)21(31)32/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,25,26)(H,31,32).

What are the key properties of 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid?

6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid has a molecular weight of 488.93 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 170439720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).