[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C20H18ClN5O5 — CID 55944759

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55944759) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 55944759
• Molecular Formula: C20H18ClN5O5
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.10
• IUPAC Name: [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• SMILES: O=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C20H18ClN5O5/c21-13-5-6-15(26-12-22-11-23-26)14(9-13)24-18(27)10-31-20(29)16-3-1-7-25(16)19(28)17-4-2-8-30-17/h2,4-6,8-9,11-12,16H,1,3,7,10H2,(H,24,27)/t16-/m0/s1
• InChIKey: BXCBAKJZKUIYAJ-INIZCTEOSA-N
• XLogP: 2.30
• TPSA: 119.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.85
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55944759) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is BXCBAKJZKUIYAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c21-13-5-6-15(26-12-22-11-23-26)14(9-13)24-18(27)10-31-20(29)16-3-1-7-25(16)19(28)17-4-2-8-30-17/h2,4-6,8-9,11-12,16H,1,3,7,10H2,(H,24,27)/t16-/m0/s1.

What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 443.85 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55944759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).