(3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide

C24H22FN5O2S — CID 1251747

About (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide

(3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 1251747) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 1251747
• Molecular Formula: C24H22FN5O2S
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.15
• IUPAC Name: (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc([C@@H](CC(=O)NCc2cccnc2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C24H22FN5O2S/c1-32-20-10-6-17(7-11-20)21(13-22(31)27-15-16-3-2-12-26-14-16)33-24-28-23(29-30-24)18-4-8-19(25)9-5-18/h2-12,14,21H,13,15H2,1H3,(H,27,31)(H,28,29,30)/t21-/m1/s1
• InChIKey: OCOUJSKKDLODMJ-OAQYLSRUSA-N
• XLogP: 4.55
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide (CID 1251747) is (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide is COc1ccc([C@@H](CC(=O)NCc2cccnc2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is OCOUJSKKDLODMJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-32-20-10-6-17(7-11-20)21(13-22(31)27-15-16-3-2-12-26-14-16)33-24-28-23(29-30-24)18-4-8-19(25)9-5-18/h2-12,14,21H,13,15H2,1H3,(H,27,31)(H,28,29,30)/t21-/m1/s1.

What are the key properties of (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide?

(3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 463.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 1251747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).