N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C18H21N5O2S — CID 136637087

About N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136637087) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 136637087
• Molecular Formula: C18H21N5O2S
• Molecular Weight: 371.47 g/mol
• Exact Mass: 371.14
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C(C)C)n23)c(C)c1
• InChI: InChI=1S/C18H21N5O2S/c1-10(2)14-8-15(24)20-17-21-22-18(23(14)17)26-9-16(25)19-13-6-5-11(3)7-12(13)4/h5-8,10H,9H2,1-4H3,(H,19,25)(H,20,21,24)
• InChIKey: RSFJJMFZSLCJNL-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136637087) is N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C(C)C)n23)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is RSFJJMFZSLCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10(2)14-8-15(24)20-17-21-22-18(23(14)17)26-9-16(25)19-13-6-5-11(3)7-12(13)4/h5-8,10H,9H2,1-4H3,(H,19,25)(H,20,21,24).

What are the key properties of N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).