(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C21H14ClF3N4OS — CID 2380450

About (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 2380450) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
• PubChem CID: 2380450
• Molecular Formula: C21H14ClF3N4OS
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.05
• IUPAC Name: (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc2ccccn12)c1ccccc1
• InChI: InChI=1S/C21H14ClF3N4OS/c22-15-10-9-14(21(23,24)25)12-16(15)26-19(30)18(13-6-2-1-3-7-13)31-20-28-27-17-8-4-5-11-29(17)20/h1-12,18H,(H,26,30)/t18-/m1/s1
• InChIKey: MJXKIVJOTSFIRT-GOSISDBHSA-N
• XLogP: 5.87
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?

The IUPAC name of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 2380450) is (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

What is the SMILES notation for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?

The canonical SMILES for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc2ccccn12)c1ccccc1.

What is the InChIKey of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?

The InChIKey is MJXKIVJOTSFIRT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/c22-15-10-9-14(21(23,24)25)12-16(15)26-19(30)18(13-6-2-1-3-7-13)31-20-28-27-17-8-4-5-11-29(17)20/h1-12,18H,(H,26,30)/t18-/m1/s1.

What are the key properties of (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 462.88 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).