[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate

C21H16ClN7O3 — CID 155948373

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate (PubChem CID 155948373) has the molecular formula C21H16ClN7O3 and a molecular weight of 449.86 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate
• PubChem CID: 155948373
• Molecular Formula: C21H16ClN7O3
• Molecular Weight: 449.86 g/mol
• Exact Mass: 449.10
• IUPAC Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate
• SMILES: O=C(COC(=O)c1cccc(Nc2cnccn2)c1)Nc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C21H16ClN7O3/c22-15-4-5-18(29-13-24-12-26-29)17(9-15)28-20(30)11-32-21(31)14-2-1-3-16(8-14)27-19-10-23-6-7-25-19/h1-10,12-13H,11H2,(H,25,27)(H,28,30)
• InChIKey: KYZAIAYMNIIWJP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.86
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate?

The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate (CID 155948373) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate.

What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate?

The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate is O=C(COC(=O)c1cccc(Nc2cnccn2)c1)Nc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate?

The InChIKey is KYZAIAYMNIIWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O3/c22-15-4-5-18(29-13-24-12-26-29)17(9-15)28-20(30)11-32-21(31)14-2-1-3-16(8-14)27-19-10-23-6-7-25-19/h1-10,12-13H,11H2,(H,25,27)(H,28,30).

What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate?

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate has a molecular weight of 449.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(pyrazin-2-ylamino)benzoate is sourced from PubChem (CID 155948373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).