N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C16H15Cl2N5OS — CID 7558826

About N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 7558826) has the molecular formula C16H15Cl2N5OS and a molecular weight of 396.30 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 7558826
• Molecular Formula: C16H15Cl2N5OS
• Molecular Weight: 396.30 g/mol
• Exact Mass: 395.04
• IUPAC Name: N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: Cc1cc(C)n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nnc2n1
• InChI: InChI=1S/C16H15Cl2N5OS/c1-8-4-5-11(17)14(13(8)18)20-12(24)7-25-16-22-21-15-19-9(2)6-10(3)23(15)16/h4-6H,7H2,1-3H3,(H,20,24)
• InChIKey: NFUJCVDDDZNHPK-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.30
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 7558826) is N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nnc2n1.

What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is NFUJCVDDDZNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5OS/c1-8-4-5-11(17)14(13(8)18)20-12(24)7-25-16-22-21-15-19-9(2)6-10(3)23(15)16/h4-6H,7H2,1-3H3,(H,20,24).

What are the key properties of N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 396.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).