4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

C22H20FN5OS — CID 46380048

About 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide

4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (PubChem CID 46380048) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
• PubChem CID: 46380048
• Molecular Formula: C22H20FN5OS
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.14
• IUPAC Name: 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
• SMILES: CCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C22H20FN5OS/c1-3-4-19-14(2)26-22-24-13-25-28(22)21(19)30-18-11-9-17(10-12-18)27-20(29)15-5-7-16(23)8-6-15/h5-13H,3-4H2,1-2H3,(H,27,29)
• InChIKey: NVDPIWYIYHTKCE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide (CID 46380048) is 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is CCCc1c(C)nc2ncnn2c1Sc1ccc(NC(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?

The InChIKey is NVDPIWYIYHTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-3-4-19-14(2)26-22-24-13-25-28(22)21(19)30-18-11-9-17(10-12-18)27-20(29)15-5-7-16(23)8-6-15/h5-13H,3-4H2,1-2H3,(H,27,29).

What are the key properties of 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide?

4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[(5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 46380048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).