N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H19ClN6O5S — CID 4231183

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4231183) has the molecular formula C23H19ClN6O5S and a molecular weight of 526.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4231183
• Molecular Formula: C23H19ClN6O5S
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H19ClN6O5S/c24-14-2-4-16(5-3-14)30-19(8-15-9-20(31)27-22(33)26-15)28-29-23(30)36-11-21(32)25-10-13-1-6-17-18(7-13)35-12-34-17/h1-7,9H,8,10-12H2,(H,25,32)(H2,26,27,31,33)
• InChIKey: IWKWZTRJZSVVHH-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 143.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4231183) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is IWKWZTRJZSVVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O5S/c24-14-2-4-16(5-3-14)30-19(8-15-9-20(31)27-22(33)26-15)28-29-23(30)36-11-21(32)25-10-13-1-6-17-18(7-13)35-12-34-17/h1-7,9H,8,10-12H2,(H,25,32)(H2,26,27,31,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 526.96 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4231183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).