2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine

C28H34N6O6S — CID 126585843

About 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine (PubChem CID 126585843) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine
• PubChem CID: 126585843
• Molecular Formula: C28H34N6O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine
• SMILES: COc1cnc([C@@H](OC(C)C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C28H34N6O6S/c1-17(2)40-27(21-14-31-25(39-7)15-30-21)19(4)41(35,36)16-24-32-33-28(20-11-18(3)12-29-13-20)34(24)26-22(37-5)9-8-10-23(26)38-6/h8-15,17,19,27H,16H2,1-7H3/t19-,27+/m1/s1
• InChIKey: PCNYEQNVGHPNMM-WINIVTDRSA-N
• XLogP: 3.92
• TPSA: 140.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine?

The IUPAC name of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine (CID 126585843) is 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine.

What is the SMILES notation for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine?

The canonical SMILES for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine is COc1cnc([C@@H](OC(C)C)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cn1.

What is the InChIKey of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine?

The InChIKey is PCNYEQNVGHPNMM-WINIVTDRSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-17(2)40-27(21-14-31-25(39-7)15-30-21)19(4)41(35,36)16-24-32-33-28(20-11-18(3)12-29-13-20)34(24)26-22(37-5)9-8-10-23(26)38-6/h8-15,17,19,27H,16H2,1-7H3/t19-,27+/m1/s1.

What are the key properties of 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine?

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine has a molecular weight of 582.68 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrazine is sourced from PubChem (CID 126585843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).