1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine

C24H30N8O4S — CID 142561540

About 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine

1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine (PubChem CID 142561540) has the molecular formula C24H30N8O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine.

Molecular Properties

• Compound Name: 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine
• PubChem CID: 142561540
• Molecular Formula: C24H30N8O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine
• SMILES: CNC1CCC1.Cc1nc2ccc(-n3ncnc3C3CC(n4cc(C=O)nn4)C(O)C(CO)O3)cc2s1
• InChI: InChI=1S/C19H19N7O4S.C5H11N/c1-10-22-13-3-2-12(4-17(13)31-10)26-19(20-9-21-26)15-5-14(18(29)16(8-28)30-15)25-6-11(7-27)23-24-25;1-6-5-3-2-4-5/h2-4,6-7,9,14-16,18,28-29H,5,8H2,1H3;5-6H,2-4H2,1H3
• InChIKey: ZLBFIOLRTUWGHZ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 153.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine?

The IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine (CID 142561540) is 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine.

What is the SMILES notation for 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine?

The canonical SMILES for 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine is CNC1CCC1.Cc1nc2ccc(-n3ncnc3C3CC(n4cc(C=O)nn4)C(O)C(CO)O3)cc2s1.

What is the InChIKey of 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine?

The InChIKey is ZLBFIOLRTUWGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S.C5H11N/c1-10-22-13-3-2-12(4-17(13)31-10)26-19(20-9-21-26)15-5-14(18(29)16(8-28)30-15)25-6-11(7-27)23-24-25;1-6-5-3-2-4-5/h2-4,6-7,9,14-16,18,28-29H,5,8H2,1H3;5-6H,2-4H2,1H3.

What are the key properties of 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine?

1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine has a molecular weight of 526.62 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-4-yl]triazole-4-carbaldehyde;N-methylcyclobutanamine is sourced from PubChem (CID 142561540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).