2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C31H23N7OS — CID 16873155

About 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 16873155) has the molecular formula C31H23N7OS and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• PubChem CID: 16873155
• Molecular Formula: C31H23N7OS
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C31H23N7OS/c1-20(37-25-8-2-4-10-27(25)40-28-11-5-3-9-26(28)37)31(39)33-23-14-12-21(13-15-23)24-16-17-29-34-35-30(38(29)36-24)22-7-6-18-32-19-22/h2-20H,1H3,(H,33,39)
• InChIKey: ZESIJRXWIOIICL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The IUPAC name of 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 16873155) is 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The canonical SMILES for 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is CC(C(=O)Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

The InChIKey is ZESIJRXWIOIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7OS/c1-20(37-25-8-2-4-10-27(25)40-28-11-5-3-9-26(28)37)31(39)33-23-14-12-21(13-15-23)24-16-17-29-34-35-30(38(29)36-24)22-7-6-18-32-19-22/h2-20H,1H3,(H,33,39).

What are the key properties of 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?

2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 541.64 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenothiazin-10-yl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 16873155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).