[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate

C21H24N8O4S — CID 142611466

About [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate

[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate (PubChem CID 142611466) has the molecular formula C21H24N8O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate
• PubChem CID: 142611466
• Molecular Formula: C21H24N8O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.16
• IUPAC Name: [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCC12CC(NS(=O)(=O)c3ccc(C)c(-c4cnc(N)c(-n5cncn5)n4)c3)(C1)C2
• InChI: InChI=1S/C21H24N8O4S/c1-13-3-4-14(5-15(13)16-6-25-17(22)18(27-16)29-12-24-11-26-29)34(31,32)28-21-7-20(8-21,9-21)10-33-19(30)23-2/h3-6,11-12,28H,7-10H2,1-2H3,(H2,22,25)(H,23,30)
• InChIKey: QINAQTXNNQNFDQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 167.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate?

The IUPAC name of [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate (CID 142611466) is [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate.

What is the SMILES notation for [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate?

The canonical SMILES for [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate is CNC(=O)OCC12CC(NS(=O)(=O)c3ccc(C)c(-c4cnc(N)c(-n5cncn5)n4)c3)(C1)C2.

What is the InChIKey of [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate?

The InChIKey is QINAQTXNNQNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O4S/c1-13-3-4-14(5-15(13)16-6-25-17(22)18(27-16)29-12-24-11-26-29)34(31,32)28-21-7-20(8-21,9-21)10-33-19(30)23-2/h3-6,11-12,28H,7-10H2,1-2H3,(H2,22,25)(H,23,30).

What are the key properties of [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate?

[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate has a molecular weight of 484.54 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]methyl N-methylcarbamate is sourced from PubChem (CID 142611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).