2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

C20H17FN6O2S — CID 135438733

About 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide

2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 135438733) has the molecular formula C20H17FN6O2S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 135438733
• Molecular Formula: C20H17FN6O2S
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17FN6O2S/c1-27-17(10-22-18(28)12-6-2-4-8-14(12)21)25-26-20(27)30-11-16-23-15-9-5-3-7-13(15)19(29)24-16/h2-9H,10-11H2,1H3,(H,22,28)(H,23,24,29)
• InChIKey: UTVCZQLBAGESJB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 135438733) is 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is UTVCZQLBAGESJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2S/c1-27-17(10-22-18(28)12-6-2-4-8-14(12)21)25-26-20(27)30-11-16-23-15-9-5-3-7-13(15)19(29)24-16/h2-9H,10-11H2,1H3,(H,22,28)(H,23,24,29).

What are the key properties of 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide?

2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 424.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 135438733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).