[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

C22H21ClN4O3 — CID 24512784

About [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (PubChem CID 24512784) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 24512784
• Molecular Formula: C22H21ClN4O3
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.13
• IUPAC Name: [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
• SMILES: Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCC1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21ClN4O3/c1-14-21(25-27(24-14)17-5-2-4-16(23)13-17)22(28)26-9-3-6-18(26)15-7-8-19-20(12-15)30-11-10-29-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3
• InChIKey: DFKAMPHXNOVJLY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (CID 24512784) is [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCCC1c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?

The InChIKey is DFKAMPHXNOVJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-21(25-27(24-14)17-5-2-4-16(23)13-17)22(28)26-9-3-6-18(26)15-7-8-19-20(12-15)30-11-10-29-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3.

What are the key properties of [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?

[2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone has a molecular weight of 424.89 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-5-methyltriazol-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).