2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C18H17Cl2N5OS — CID 27963414

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 27963414) has the molecular formula C18H17Cl2N5OS and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 27963414
• Molecular Formula: C18H17Cl2N5OS
• Molecular Weight: 422.34 g/mol
• Exact Mass: 421.05
• IUPAC Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
• SMILES: O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C18H17Cl2N5OS/c19-12-9-15(20)17-22-23-18(25(17)10-12)27-11-16(26)21-13-3-5-14(6-4-13)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8,11H2,(H,21,26)
• InChIKey: BJFLLRWTLPWOMU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 27963414) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nnc2c(Cl)cc(Cl)cn12)Nc1ccc(N2CCCC2)cc1.

What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

The InChIKey is BJFLLRWTLPWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5OS/c19-12-9-15(20)17-22-23-18(25(17)10-12)27-11-16(26)21-13-3-5-14(6-4-13)24-7-1-2-8-24/h3-6,9-10H,1-2,7-8,11H2,(H,21,26).

What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 422.34 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 27963414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).