[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C20H16ClN7O4 — CID 55449232

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 55449232) has the molecular formula C20H16ClN7O4 and a molecular weight of 453.85 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• PubChem CID: 55449232
• Molecular Formula: C20H16ClN7O4
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.10
• IUPAC Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• SMILES: O=C(COC(=O)CCn1nnc2ccccc2c1=O)Nc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C20H16ClN7O4/c21-13-5-6-17(28-12-22-11-23-28)16(9-13)24-18(29)10-32-19(30)7-8-27-20(31)14-3-1-2-4-15(14)25-26-27/h1-6,9,11-12H,7-8,10H2,(H,24,29)
• InChIKey: LTUOYALKEUJGIB-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 133.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 55449232) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(COC(=O)CCn1nnc2ccccc2c1=O)Nc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The InChIKey is LTUOYALKEUJGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O4/c21-13-5-6-17(28-12-22-11-23-28)16(9-13)24-18(29)10-32-19(30)7-8-27-20(31)14-3-1-2-4-15(14)25-26-27/h1-6,9,11-12H,7-8,10H2,(H,24,29).

What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 453.85 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 55449232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).