N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide

C17H22N10OS — CID 90601582

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 90601582) has the molecular formula C17H22N10OS and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
• PubChem CID: 90601582
• Molecular Formula: C17H22N10OS
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.17
• IUPAC Name: N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
• SMILES: Cn1cnnc1SCCNC(=O)C1CCN(c2ccc(-n3cncn3)nn2)CC1
• InChI: InChI=1S/C17H22N10OS/c1-25-12-20-24-17(25)29-9-6-19-16(28)13-4-7-26(8-5-13)14-2-3-15(23-22-14)27-11-18-10-21-27/h2-3,10-13H,4-9H2,1H3,(H,19,28)
• InChIKey: SNJYBZOCXQRRMG-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide (CID 90601582) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide is Cn1cnnc1SCCNC(=O)C1CCN(c2ccc(-n3cncn3)nn2)CC1.

What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide?

The InChIKey is SNJYBZOCXQRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N10OS/c1-25-12-20-24-17(25)29-9-6-19-16(28)13-4-7-26(8-5-13)14-2-3-15(23-22-14)27-11-18-10-21-27/h2-3,10-13H,4-9H2,1H3,(H,19,28).

What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide?

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90601582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).