2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid

C18H10F6N4O5S — CID 142249552

About 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid

2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 142249552) has the molecular formula C18H10F6N4O5S and a molecular weight of 508.36 g/mol. Its IUPAC name is 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 142249552
• Molecular Formula: C18H10F6N4O5S
• Molecular Weight: 508.36 g/mol
• Exact Mass: 508.03
• IUPAC Name: 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H10F6N4O5S/c19-17(20,21)9-2-4-13(12(7-9)28(32)33)34-16-26-25-15(31)27(16)11-3-1-8(6-14(29)30)5-10(11)18(22,23)24/h1-5,7H,6H2,(H,25,31)(H,29,30)
• InChIKey: YWLYALSRUGKJML-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 131.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.36
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid (CID 142249552) is 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1ccc(-n2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n[nH]c2=O)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is YWLYALSRUGKJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O5S/c19-17(20,21)9-2-4-13(12(7-9)28(32)33)34-16-26-25-15(31)27(16)11-3-1-8(6-14(29)30)5-10(11)18(22,23)24/h1-5,7H,6H2,(H,25,31)(H,29,30).

What are the key properties of 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid?

2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 508.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-oxo-1H-1,2,4-triazol-4-yl]-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 142249552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).