4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile

C58H56N12O12S2 — CID 159973319

About 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile

4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile (PubChem CID 159973319) has the molecular formula C58H56N12O12S2 and a molecular weight of 1177.29 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
• PubChem CID: 159973319
• Molecular Formula: C58H56N12O12S2
• Molecular Weight: 1177.29 g/mol
• Exact Mass: 1176.36
• IUPAC Name: 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@@H](OC)c3ccc(C#N)cc3C#N)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)c3ccc(C#N)cc3C#N)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/2C29H28N6O6S/c2*1-18(28(41-5)21-13-12-19(15-30)14-20(21)16-31)42(36,37)17-25-33-34-29(22-8-6-11-26(32-22)40-4)35(25)27-23(38-2)9-7-10-24(27)39-3/h2*6-14,18,28H,17H2,1-5H3/t2*18-,28+/m10/s1
• InChIKey: OEVKHOHGOYWKAN-DDPYWDAMSA-N
• XLogP: 7.58
• TPSA: 324.48 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.29
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile (CID 159973319) is 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@@H](OC)c3ccc(C#N)cc3C#N)n2-c2c(OC)cccc2OC)n1.COc1cccc(-c2nnc(CS(=O)(=O)[C@H](C)[C@H](OC)c3ccc(C#N)cc3C#N)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

The InChIKey is OEVKHOHGOYWKAN-DDPYWDAMSA-N. The full InChI is InChI=1S/2C29H28N6O6S/c2*1-18(28(41-5)21-13-12-19(15-30)14-20(21)16-31)42(36,37)17-25-33-34-29(22-8-6-11-26(32-22)40-4)35(25)27-23(38-2)9-7-10-24(27)39-3/h2*6-14,18,28H,17H2,1-5H3/t2*18-,28+/m10/s1.

What are the key properties of 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile?

4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile has a molecular weight of 1177.29 g/mol, XLogP of 7.58, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159973319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).