CID 134799221

C₁₈H₁₅F₃N₄O₂S — CID 134799221

About CID 134799221

CID 134799221 (PubChem CID 134799221) has the molecular formula C₁₈H₁₅F₃N₄O₂S and a molecular weight of 408.41 g/mol.

Molecular Properties

• Compound Name: CID 134799221
• PubChem CID: 134799221
• Molecular Formula: C₁₈H₁₅F₃N₄O₂S
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.09
• IUPAC Name: —
• SMILES: O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2-c2ccccc2)C1
• InChI: InChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-4-8-15(11-14)28(26,27)24-9-10-25-16(12-24)22-23-17(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
• InChIKey: DBYJARIGQVBROD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 74.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 134799221?

The IUPAC name of CID 134799221 (CID 134799221) is not available.

What is the SMILES notation for CID 134799221?

The canonical SMILES for CID 134799221 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2-c2ccccc2)C1.

What is the InChIKey of CID 134799221?

The InChIKey is DBYJARIGQVBROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)14-7-4-8-15(11-14)28(26,27)24-9-10-25-16(12-24)22-23-17(25)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2.

What are the key properties of CID 134799221?

CID 134799221 has a molecular weight of 408.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134799221 is sourced from PubChem (CID 134799221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134799221 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.