1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C23H25N9O5S — CID 134541798

About 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134541798) has the molecular formula C23H25N9O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134541798
• Molecular Formula: C23H25N9O5S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C#N)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C23H25N9O5S/c1-14(20(37-5)21-25-12-15(11-24)13-26-21)38(33,34)30-23-28-27-22(16-9-10-31(2)29-16)32(23)19-17(35-3)7-6-8-18(19)36-4/h6-10,12-14,20H,1-5H3,(H,28,30)
• InChIKey: MHKIIZKBBUVZTA-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 171.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134541798) is 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C#N)cn2)nnc1-c1ccn(C)n1.

What is the InChIKey of 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is MHKIIZKBBUVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O5S/c1-14(20(37-5)21-25-12-15(11-24)13-26-21)38(33,34)30-23-28-27-22(16-9-10-31(2)29-16)32(23)19-17(35-3)7-6-8-18(19)36-4/h6-10,12-14,20H,1-5H3,(H,28,30).

What are the key properties of 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 539.58 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134541798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).