N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22N8OS — CID 172597765

About N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 172597765) has the molecular formula C24H22N8OS and a molecular weight of 470.56 g/mol. Its IUPAC name is N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 172597765
• Molecular Formula: C24H22N8OS
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.16
• IUPAC Name: N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CNCc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C24H22N8OS/c1-25-13-16-2-6-20(7-3-16)32-23(17-8-10-26-11-9-17)30-31-24(32)34-15-22(33)28-19-5-4-18-14-27-29-21(18)12-19/h2-12,14,25H,13,15H2,1H3,(H,27,29)(H,28,33)
• InChIKey: NRNKBKUIVTZDTL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 172597765) is N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CNCc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccncc2)cc1.

What is the InChIKey of N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NRNKBKUIVTZDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8OS/c1-25-13-16-2-6-20(7-3-16)32-23(17-8-10-26-11-9-17)30-31-24(32)34-15-22(33)28-19-5-4-18-14-27-29-21(18)12-19/h2-12,14,25H,13,15H2,1H3,(H,27,29)(H,28,33).

What are the key properties of N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 172597765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).