(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

C21H16F3N5O3S — CID 41040938

About (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 41040938) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 41040938
• Molecular Formula: C21H16F3N5O3S
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.09
• IUPAC Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
• SMILES: Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2c2ccccc12
• InChI: InChI=1S/C21H16F3N5O3S/c1-11-9-18-26-27-20(28(18)17-6-4-3-5-14(11)17)33-12(2)19(30)25-16-8-7-13(29(31)32)10-15(16)21(22,23)24/h3-10,12H,1-2H3,(H,25,30)/t12-/m1/s1
• InChIKey: GHUFRIVIUBEMLI-GFCCVEGCSA-N
• XLogP: 5.24
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide (CID 41040938) is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2c2ccccc12.

What is the InChIKey of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?

The InChIKey is GHUFRIVIUBEMLI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-11-9-18-26-27-20(28(18)17-6-4-3-5-14(11)17)33-12(2)19(30)25-16-8-7-13(29(31)32)10-15(16)21(22,23)24/h3-10,12H,1-2H3,(H,25,30)/t12-/m1/s1.

What are the key properties of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide?

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 475.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 41040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).