1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H18N4O3 — CID 129491284

About 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 129491284) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• PubChem CID: 129491284
• Molecular Formula: C16H18N4O3
• Molecular Weight: 314.35 g/mol
• Exact Mass: 314.14
• IUPAC Name: 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• SMILES: Cc1nc([C@H]2CCCCN2C(=O)c2ccc3c(c2)OCO3)n[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-10-17-15(19-18-10)12-4-2-3-7-20(12)16(21)11-5-6-13-14(8-11)23-9-22-13/h5-6,8,12H,2-4,7,9H2,1H3,(H,17,18,19)/t12-/m1/s1
• InChIKey: CIXYQUPPHNCVTI-GFCCVEGCSA-N
• XLogP: 2.21
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.35
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 129491284) is 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc([C@H]2CCCCN2C(=O)c2ccc3c(c2)OCO3)n[nH]1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The InChIKey is CIXYQUPPHNCVTI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-17-15(19-18-10)12-4-2-3-7-20(12)16(21)11-5-6-13-14(8-11)23-9-22-13/h5-6,8,12H,2-4,7,9H2,1H3,(H,17,18,19)/t12-/m1/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 314.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129491284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).