4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole

C23H24N4S2 — CID 18274726

About 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole (PubChem CID 18274726) has the molecular formula C23H24N4S2 and a molecular weight of 420.61 g/mol. Its IUPAC name is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
• PubChem CID: 18274726
• Molecular Formula: C23H24N4S2
• Molecular Weight: 420.61 g/mol
• Exact Mass: 420.14
• IUPAC Name: 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
• SMILES: CC(C)c1ccc(-c2nc(CSc3nnc(Cc4ccccc4)n3C)cs2)cc1
• InChI: InChI=1S/C23H24N4S2/c1-16(2)18-9-11-19(12-10-18)22-24-20(14-28-22)15-29-23-26-25-21(27(23)3)13-17-7-5-4-6-8-17/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: ULIDJJIIZPMSHV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole?

The IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole (CID 18274726) is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole.

What is the SMILES notation for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole?

The canonical SMILES for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole is CC(C)c1ccc(-c2nc(CSc3nnc(Cc4ccccc4)n3C)cs2)cc1.

What is the InChIKey of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole?

The InChIKey is ULIDJJIIZPMSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S2/c1-16(2)18-9-11-19(12-10-18)22-24-20(14-28-22)15-29-23-26-25-21(27(23)3)13-17-7-5-4-6-8-17/h4-12,14,16H,13,15H2,1-3H3.

What are the key properties of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole?

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole has a molecular weight of 420.61 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 18274726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).