8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine

C21H23ClFN7O4S — CID 175112881

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine (PubChem CID 175112881) has the molecular formula C21H23ClFN7O4S and a molecular weight of 523.98 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine
• PubChem CID: 175112881
• Molecular Formula: C21H23ClFN7O4S
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.12
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine
• SMILES: Nc1ncn[nH]1.O=C(CS)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
• InChI: InChI=1S/C19H19ClFN3O4S.C2H4N4/c20-15-16-11(18(26)12(19(27)28)7-24(16)10-1-2-10)5-13(21)17(15)23-4-3-9(6-23)22-14(25)8-29;3-2-4-1-5-6-2/h5,7,9-10,29H,1-4,6,8H2,(H,22,25)(H,27,28);1H,(H3,3,4,5,6)
• InChIKey: NEHUAQJQXZFWFB-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 159.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine (CID 175112881) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine is Nc1ncn[nH]1.O=C(CS)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine?

The InChIKey is NEHUAQJQXZFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S.C2H4N4/c20-15-16-11(18(26)12(19(27)28)7-24(16)10-1-2-10)5-13(21)17(15)23-4-3-9(6-23)22-14(25)8-29;3-2-4-1-5-6-2/h5,7,9-10,29H,1-4,6,8H2,(H,22,25)(H,27,28);1H,(H3,3,4,5,6).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine?

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine has a molecular weight of 523.98 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[(2-sulfanylacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid;1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 175112881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).