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

C54H64N12O10S2 — CID 157174955

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

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine (PubChem CID 157174955) has the molecular formula C54H64N12O10S2 and a molecular weight of 1105.31 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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine.

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine
• PubChem CID: 157174955
• Molecular Formula: C54H64N12O10S2
• Molecular Weight: 1105.31 g/mol
• Exact Mass: 1104.43
• 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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnccn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](OC(C)C)c2cnccn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/2C27H32N6O5S/c2*1-17(2)38-26(21-15-28-10-11-30-21)19(4)39(34,35)16-24-31-32-27(20-12-18(3)13-29-14-20)33(24)25-22(36-5)8-7-9-23(25)37-6/h2*7-15,17,19,26H,16H2,1-6H3/t2*19-,26+/m10/s1
• InChIKey: ANWZQCBTRNDFID-UARIMQOLSA-N
• XLogP: 7.83
• TPSA: 262.42 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.31
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine?

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine (CID 157174955) 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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine.

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine?

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnccn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](OC(C)C)c2cnccn2)nnc1-c1cncc(C)c1.

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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine?

The InChIKey is ANWZQCBTRNDFID-UARIMQOLSA-N. The full InChI is InChI=1S/2C27H32N6O5S/c2*1-17(2)38-26(21-15-28-10-11-30-21)19(4)39(34,35)16-24-31-32-27(20-12-18(3)13-29-14-20)33(24)25-22(36-5)8-7-9-23(25)37-6/h2*7-15,17,19,26H,16H2,1-6H3/t2*19-,26+/m10/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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine?

2-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine has a molecular weight of 1105.31 g/mol, XLogP of 7.83, 22 rotatable bonds, 0 hydrogen bond donors, and 22 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]pyrazine;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]pyrazine is sourced from PubChem (CID 157174955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).