7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid

C19H13ClFN5O4 — CID 139222283

About 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid

7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 139222283) has the molecular formula C19H13ClFN5O4 and a molecular weight of 429.80 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139222283
• Molecular Formula: C19H13ClFN5O4
• Molecular Weight: 429.80 g/mol
• Exact Mass: 429.06
• IUPAC Name: 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1nnc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)n1/N=C/c1ccco1
• InChI: InChI=1S/C19H13ClFN5O4/c1-10-23-24-17(26(10)22-7-11-3-2-4-30-11)9-25-8-13(19(28)29)18(27)12-5-15(21)14(20)6-16(12)25/h2-8H,9H2,1H3,(H,28,29)/b22-7+
• InChIKey: AXCSZQNAGOQFMF-QPJQQBGISA-N
• XLogP: 2.92
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.80
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 139222283) is 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid is Cc1nnc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)n1/N=C/c1ccco1.

What is the InChIKey of 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AXCSZQNAGOQFMF-QPJQQBGISA-N. The full InChI is InChI=1S/C19H13ClFN5O4/c1-10-23-24-17(26(10)22-7-11-3-2-4-30-11)9-25-8-13(19(28)29)18(27)12-5-15(21)14(20)6-16(12)25/h2-8H,9H2,1H3,(H,28,29)/b22-7+.

What are the key properties of 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid?

7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 429.80 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-fluoro-1-[[4-[(E)-furan-2-ylmethylideneamino]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139222283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).