5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine

C28H32ClN5O5S — CID 158634474

About 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine

5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine (PubChem CID 158634474) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
• PubChem CID: 158634474
• Molecular Formula: C28H32ClN5O5S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.18
• IUPAC Name: 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cc2CCN2CCCC2)nnc1-c1ccco1
• InChI: InChI=1S/C28H32ClN5O5S/c1-37-23-7-5-8-24(38-2)27(23)34-26(31-32-28(34)25-9-6-15-39-25)19-40(35,36)16-11-22-20(17-21(29)18-30-22)10-14-33-12-3-4-13-33/h5-9,15,17-18H,3-4,10-14,16,19H2,1-2H3
• InChIKey: HZPHZHPJOJXFQY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine?

The IUPAC name of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine (CID 158634474) is 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine.

What is the SMILES notation for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine?

The canonical SMILES for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cc2CCN2CCCC2)nnc1-c1ccco1.

What is the InChIKey of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine?

The InChIKey is HZPHZHPJOJXFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c1-37-23-7-5-8-24(38-2)27(23)34-26(31-32-28(34)25-9-6-15-39-25)19-40(35,36)16-11-22-20(17-21(29)18-30-22)10-14-33-12-3-4-13-33/h5-9,15,17-18H,3-4,10-14,16,19H2,1-2H3.

What are the key properties of 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine?

5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine has a molecular weight of 586.11 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine is sourced from PubChem (CID 158634474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).