butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C22H24Cl2N6O5 — CID 175697464

About butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 175697464) has the molecular formula C22H24Cl2N6O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
• PubChem CID: 175697464
• Molecular Formula: C22H24Cl2N6O5
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.12
• IUPAC Name: butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
• SMILES: CCCCOC(=O)Nc1nn(-c2cc(Cl)c(Cc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H24Cl2N6O5/c1-4-5-6-35-22(34)25-18-20(32)26-21(33)30(29-18)13-9-16(23)15(17(24)10-13)8-12-7-14(11(2)3)19(31)28-27-12/h7,9-11H,4-6,8H2,1-3H3,(H,28,31)(H,25,29,34)(H,26,32,33)
• InChIKey: WMYMWGVLTDTRGY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 151.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The IUPAC name of butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 175697464) is butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

What is the SMILES notation for butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The canonical SMILES for butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CCCCOC(=O)Nc1nn(-c2cc(Cl)c(Cc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The InChIKey is WMYMWGVLTDTRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O5/c1-4-5-6-35-22(34)25-18-20(32)26-21(33)30(29-18)13-9-16(23)15(17(24)10-13)8-12-7-14(11(2)3)19(31)28-27-12/h7,9-11H,4-6,8H2,1-3H3,(H,28,31)(H,25,29,34)(H,26,32,33).

What are the key properties of butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 523.38 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 175697464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).