1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one

C19H20N4OS — CID 146945409

About 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one (PubChem CID 146945409) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
• PubChem CID: 146945409
• Molecular Formula: C19H20N4OS
• Molecular Weight: 352.46 g/mol
• Exact Mass: 352.14
• IUPAC Name: 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
• SMILES: CCn1c(SCC(=O)Cc2ccc(C)cc2)nnc1-c1cccnc1
• InChI: InChI=1S/C19H20N4OS/c1-3-23-18(16-5-4-10-20-12-16)21-22-19(23)25-13-17(24)11-15-8-6-14(2)7-9-15/h4-10,12H,3,11,13H2,1-2H3
• InChIKey: AHRURHGLCBEMEV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?

The IUPAC name of 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one (CID 146945409) is 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?

The canonical SMILES for 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one is CCn1c(SCC(=O)Cc2ccc(C)cc2)nnc1-c1cccnc1.

What is the InChIKey of 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?

The InChIKey is AHRURHGLCBEMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-3-23-18(16-5-4-10-20-12-16)21-22-19(23)25-13-17(24)11-15-8-6-14(2)7-9-15/h4-10,12H,3,11,13H2,1-2H3.

What are the key properties of 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 352.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 146945409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).