6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile

C25H25N5O5S — CID 161324380

About 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile

6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile (PubChem CID 161324380) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile
• PubChem CID: 161324380
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ccc(C#N)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H25N5O5S/c1-16-8-11-22(35-16)25-29-28-23(30(25)24-20(33-3)6-5-7-21(24)34-4)15-36(31,32)17(2)12-19-10-9-18(13-26)14-27-19/h5-11,14,17H,12,15H2,1-4H3/t17-/m0/s1
• InChIKey: GPJACSLBUZEKAV-KRWDZBQOSA-N
• XLogP: 3.67
• TPSA: 133.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile (CID 161324380) is 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ccc(C#N)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile?

The InChIKey is GPJACSLBUZEKAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-16-8-11-22(35-16)25-29-28-23(30(25)24-20(33-3)6-5-7-21(24)34-4)15-36(31,32)17(2)12-19-10-9-18(13-26)14-27-19/h5-11,14,17H,12,15H2,1-4H3/t17-/m0/s1.

What are the key properties of 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile?

6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile has a molecular weight of 507.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161324380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).