4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid

C23H20FN5O2S — CID 155718031

About 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid

4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid (PubChem CID 155718031) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
• PubChem CID: 155718031
• Molecular Formula: C23H20FN5O2S
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.13
• IUPAC Name: 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
• SMILES: Cn1ncnc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
• InChI: InChI=1S/C23H20FN5O2S/c1-28-22(25-13-26-28)17-11-19(20(12-18(17)24)29-8-2-3-9-29)27-32-21-10-15(23(30)31)6-7-16(21)14-4-5-14/h2-3,6-14,27H,4-5H2,1H3,(H,30,31)
• InChIKey: FEWUNIRDPMZOPZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?

The IUPAC name of 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid (CID 155718031) is 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid.

What is the SMILES notation for 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?

The canonical SMILES for 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid is Cn1ncnc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.

What is the InChIKey of 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?

The InChIKey is FEWUNIRDPMZOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-28-22(25-13-26-28)17-11-19(20(12-18(17)24)29-8-2-3-9-29)27-32-21-10-15(23(30)31)6-7-16(21)14-4-5-14/h2-3,6-14,27H,4-5H2,1H3,(H,30,31).

What are the key properties of 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid?

4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid is sourced from PubChem (CID 155718031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).