2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H19F2N5O2S — CID 4555019

About 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 4555019) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 4555019
• Molecular Formula: C20H19F2N5O2S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C20H19F2N5O2S/c1-27-17(10-11-23-19(29)15-4-2-3-5-16(15)22)25-26-20(27)30-12-18(28)24-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
• InChIKey: OINDADQOLJGZGT-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 4555019) is 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is OINDADQOLJGZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-27-17(10-11-23-19(29)15-4-2-3-5-16(15)22)25-26-20(27)30-12-18(28)24-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28).

What are the key properties of 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 431.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 4555019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).