2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone

C26H20N4OS — CID 18077394

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone (PubChem CID 18077394) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
• PubChem CID: 18077394
• Molecular Formula: C26H20N4OS
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H20N4OS/c31-24(22-13-12-20-9-4-5-10-21(20)15-22)18-32-26-29-28-25(23-11-6-14-27-16-23)30(26)17-19-7-2-1-3-8-19/h1-16H,17-18H2
• InChIKey: NCVSXWZENPEUAP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?

The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone (CID 18077394) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone is O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?

The InChIKey is NCVSXWZENPEUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS/c31-24(22-13-12-20-9-4-5-10-21(20)15-22)18-32-26-29-28-25(23-11-6-14-27-16-23)30(26)17-19-7-2-1-3-8-19/h1-16H,17-18H2.

What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone has a molecular weight of 436.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 18077394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).