N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H24N4O3S — CID 21373823

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 21373823) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 21373823
• Molecular Formula: C19H24N4O3S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
• InChI: InChI=1S/C19H24N4O3S/c1-23-18(14-5-3-2-4-6-14)21-22-19(23)27-11-17(24)20-10-13-7-8-15-16(9-13)26-12-25-15/h7-9,14H,2-6,10-12H2,1H3,(H,20,24)
• InChIKey: MJGUNPAQMWHEQX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 21373823) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is MJGUNPAQMWHEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-23-18(14-5-3-2-4-6-14)21-22-19(23)27-11-17(24)20-10-13-7-8-15-16(9-13)26-12-25-15/h7-9,14H,2-6,10-12H2,1H3,(H,20,24).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 21373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).