(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C48H46Cl2N12 — CID 158533018

About (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158533018) has the molecular formula C48H46Cl2N12 and a molecular weight of 861.89 g/mol. Its IUPAC name is (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 158533018
• Molecular Formula: C48H46Cl2N12
• Molecular Weight: 861.89 g/mol
• Exact Mass: 860.33
• IUPAC Name: (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3ccc(Cl)nc3)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)nc3)cc2C)cn1
• InChI: InChI=1S/2C24H23ClN6/c2*1-16-12-18(5-8-21(16)30-14-17(2)27-15-30)6-10-23-28-24-20(4-3-11-31(24)29-23)19-7-9-22(25)26-13-19/h2*5-10,12-15,20H,3-4,11H2,1-2H3/b2*10-6+/t2*20-/m10/s1
• InChIKey: HNPJSZPXKJTFCH-ACODZWALSA-N
• XLogP: 10.45
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.89
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 158533018) is (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@@H]4c3ccc(Cl)nc3)cc2C)cn1.Cc1cn(-c2ccc(/C=C/c3nc4n(n3)CCC[C@H]4c3ccc(Cl)nc3)cc2C)cn1.

What is the InChIKey of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is HNPJSZPXKJTFCH-ACODZWALSA-N. The full InChI is InChI=1S/2C24H23ClN6/c2*1-16-12-18(5-8-21(16)30-14-17(2)27-15-30)6-10-23-28-24-20(4-3-11-31(24)29-23)19-7-9-22(25)26-13-19/h2*5-10,12-15,20H,3-4,11H2,1-2H3/b2*10-6+/t2*20-/m10/s1.

What are the key properties of (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?

(8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 861.89 g/mol, XLogP of 10.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8R)-8-(6-chloro-3-pyridinyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158533018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).