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

C26H30N6O7S — CID 157441706

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

(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol (PubChem CID 157441706) has the molecular formula C26H30N6O7S and a molecular weight of 570.63 g/mol. Its IUPAC name is (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol
• PubChem CID: 157441706
• Molecular Formula: C26H30N6O7S
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.19
• IUPAC Name: (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](O)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C26H30N6O7S/c1-15-13-27-22(26(28-15)39-6)24(33)16(2)40(34,35)14-20-30-31-25(17-9-7-12-21(29-17)38-5)32(20)23-18(36-3)10-8-11-19(23)37-4/h7-13,16,24,33H,14H2,1-6H3/t16-,24+/m1/s1
• InChIKey: PLKXEIWHNLTNGM-GYCJOSAFSA-N
• XLogP: 2.50
• TPSA: 160.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol (CID 157441706) is (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol.

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

The canonical SMILES for (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol is COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](O)c3ncc(C)nc3OC)n2-c2c(OC)cccc2OC)n1.

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

The InChIKey is PLKXEIWHNLTNGM-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H30N6O7S/c1-15-13-27-22(26(28-15)39-6)24(33)16(2)40(34,35)14-20-30-31-25(17-9-7-12-21(29-17)38-5)32(20)23-18(36-3)10-8-11-19(23)37-4/h7-13,16,24,33H,14H2,1-6H3/t16-,24+/m1/s1.

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

(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol has a molecular weight of 570.63 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol is sourced from PubChem (CID 157441706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).