N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C21H18BrN5OS — CID 26913860

About N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 26913860) has the molecular formula C21H18BrN5OS and a molecular weight of 468.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 26913860
• Molecular Formula: C21H18BrN5OS
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.04
• IUPAC Name: N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(Br)cc3)nc2n1
• InChI: InChI=1S/C21H18BrN5OS/c1-13-11-14(2)27-20(23-13)25-21(26-27)29-12-15-5-3-4-6-18(15)19(28)24-17-9-7-16(22)8-10-17/h3-11H,12H2,1-2H3,(H,24,28)
• InChIKey: XDMAOKRRZKSTSO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 26913860) is N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(Br)cc3)nc2n1.

What is the InChIKey of N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is XDMAOKRRZKSTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5OS/c1-13-11-14(2)27-20(23-13)25-21(26-27)29-12-15-5-3-4-6-18(15)19(28)24-17-9-7-16(22)8-10-17/h3-11H,12H2,1-2H3,(H,24,28).

What are the key properties of N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?

N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 468.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 26913860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).