2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide

C18H17F2N5O2S — CID 121079035

About 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide

2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 121079035) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
• PubChem CID: 121079035
• Molecular Formula: C18H17F2N5O2S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.11
• IUPAC Name: 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
• SMILES: Cn1c(-c2cccnc2)nn(CCNC(=O)c2ccccc2SC(F)F)c1=O
• InChI: InChI=1S/C18H17F2N5O2S/c1-24-15(12-5-4-8-21-11-12)23-25(18(24)27)10-9-22-16(26)13-6-2-3-7-14(13)28-17(19)20/h2-8,11,17H,9-10H2,1H3,(H,22,26)
• InChIKey: TZFYTDMGHOTXSF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?

The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide (CID 121079035) is 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide.

What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?

The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide is Cn1c(-c2cccnc2)nn(CCNC(=O)c2ccccc2SC(F)F)c1=O.

What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?

The InChIKey is TZFYTDMGHOTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-24-15(12-5-4-8-21-11-12)23-25(18(24)27)10-9-22-16(26)13-6-2-3-7-14(13)28-17(19)20/h2-8,11,17H,9-10H2,1H3,(H,22,26).

What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?

2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethylsulfanyl)-N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 121079035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).