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

C25H28N6O6S — CID 126550647

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

(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol (PubChem CID 126550647) has the molecular formula C25H28N6O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol
• PubChem CID: 126550647
• Molecular Formula: C25H28N6O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.18
• IUPAC Name: (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol
• SMILES: COc1cnc([C@@H](O)[C@@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C25H28N6O6S/c1-15-9-17(11-26-10-15)25-30-29-21(31(25)23-19(35-3)7-6-8-20(23)36-4)14-38(33,34)16(2)24(32)18-12-28-22(37-5)13-27-18/h6-13,16,24,32H,14H2,1-5H3/t16-,24+/m1/s1
• InChIKey: QMTSCLWAUSRNIS-GYCJOSAFSA-N
• XLogP: 2.49
• TPSA: 151.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol (CID 126550647) is (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol.

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

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

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

The InChIKey is QMTSCLWAUSRNIS-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H28N6O6S/c1-15-9-17(11-26-10-15)25-30-29-21(31(25)23-19(35-3)7-6-8-20(23)36-4)14-38(33,34)16(2)24(32)18-12-28-22(37-5)13-27-18/h6-13,16,24,32H,14H2,1-5H3/t16-,24+/m1/s1.

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

(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol has a molecular weight of 540.60 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol is sourced from PubChem (CID 126550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).