(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

C18H20FN5OS — CID 51952089

About (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 51952089) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 51952089
• Molecular Formula: C18H20FN5OS
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.14
• IUPAC Name: (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: Cc1ccc(NC(=O)[C@H](C)Sc2nc3nc(C)c(C)c(C)n3n2)cc1F
• InChI: InChI=1S/C18H20FN5OS/c1-9-6-7-14(8-15(9)19)21-16(25)13(5)26-18-22-17-20-11(3)10(2)12(4)24(17)23-18/h6-8,13H,1-5H3,(H,21,25)/t13-/m0/s1
• InChIKey: URDWUQAQCKKIQG-ZDUSSCGKSA-N
• XLogP: 3.62
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide (CID 51952089) is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nc3nc(C)c(C)c(C)n3n2)cc1F.

What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?

The InChIKey is URDWUQAQCKKIQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-9-6-7-14(8-15(9)19)21-16(25)13(5)26-18-22-17-20-11(3)10(2)12(4)24(17)23-18/h6-8,13H,1-5H3,(H,21,25)/t13-/m0/s1.

What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide?

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 373.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 51952089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).