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

C27H28ClN5O5S — CID 147111612

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

5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine (PubChem CID 147111612) has the molecular formula C27H28ClN5O5S and a molecular weight of 570.07 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-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
• PubChem CID: 147111612
• Molecular Formula: C27H28ClN5O5S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.15
• IUPAC Name: 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cc2C2=CCNCC2)nnc1-c1ccco1
• InChI: InChI=1S/C27H28ClN5O5S/c1-36-22-5-3-6-23(37-2)26(22)33-25(31-32-27(33)24-7-4-13-38-24)17-39(34,35)14-10-21-20(15-19(28)16-30-21)18-8-11-29-12-9-18/h3-8,13,15-16,29H,9-12,14,17H2,1-2H3
• InChIKey: BMPMYGQAAYMAPA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 121.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine (CID 147111612) is 5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCc2ncc(Cl)cc2C2=CCNCC2)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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

The InChIKey is BMPMYGQAAYMAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-36-22-5-3-6-23(37-2)26(22)33-25(31-32-27(33)24-7-4-13-38-24)17-39(34,35)14-10-21-20(15-19(28)16-30-21)18-8-11-29-12-9-18/h3-8,13,15-16,29H,9-12,14,17H2,1-2H3.

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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine?

5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine has a molecular weight of 570.07 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 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-(1,2,3,6-tetrahydropyridin-4-yl)pyridine is sourced from PubChem (CID 147111612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).