2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C26H20ClN5OS — CID 1156635

About 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 1156635) has the molecular formula C26H20ClN5OS and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 1156635
• Molecular Formula: C26H20ClN5OS
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.11
• IUPAC Name: 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(Cl)cc1)Nc1cccc2ccccc12
• InChI: InChI=1S/C26H20ClN5OS/c27-21-12-10-18(11-13-21)16-32-25(20-7-4-14-28-15-20)30-31-26(32)34-17-24(33)29-23-9-3-6-19-5-1-2-8-22(19)23/h1-15H,16-17H2,(H,29,33)
• InChIKey: HZEFAUJKRIBNLH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 1156635) is 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccc(Cl)cc1)Nc1cccc2ccccc12.

What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is HZEFAUJKRIBNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5OS/c27-21-12-10-18(11-13-21)16-32-25(20-7-4-14-28-15-20)30-31-26(32)34-17-24(33)29-23-9-3-6-19-5-1-2-8-22(19)23/h1-15H,16-17H2,(H,29,33).

What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 486.00 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 1156635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).