2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine

C24H29N7O6S — CID 159077583

About 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine (PubChem CID 159077583) has the molecular formula C24H29N7O6S and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine
• PubChem CID: 159077583
• Molecular Formula: C24H29N7O6S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine
• SMILES: COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Cc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C24H29N7O6S/c1-15(23(37-6)17-12-26-21(36-5)13-25-17)38(32,33)14-20-27-28-24(16-10-11-30(2)29-16)31(20)22-18(34-3)8-7-9-19(22)35-4/h7-13,15,23H,14H2,1-6H3/t15-,23-/m0/s1
• InChIKey: VBBLOCHHJLBEJX-WNSKOXEYSA-N
• XLogP: 2.17
• TPSA: 145.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine?

The IUPAC name of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine (CID 159077583) is 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine.

What is the SMILES notation for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine?

The canonical SMILES for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine is COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Cc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.

What is the InChIKey of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine?

The InChIKey is VBBLOCHHJLBEJX-WNSKOXEYSA-N. The full InChI is InChI=1S/C24H29N7O6S/c1-15(23(37-6)17-12-26-21(36-5)13-25-17)38(32,33)14-20-27-28-24(16-10-11-30(2)29-16)31(20)22-18(34-3)8-7-9-19(22)35-4/h7-13,15,23H,14H2,1-6H3/t15-,23-/m0/s1.

What are the key properties of 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine?

2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine has a molecular weight of 543.61 g/mol, XLogP of 2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine is sourced from PubChem (CID 159077583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).