N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C18H19N7OS — CID 18160947

About N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 18160947) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• PubChem CID: 18160947
• Molecular Formula: C18H19N7OS
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.14
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)NCc3nc4ccccc4[nH]3)c(C)n2n1
• InChI: InChI=1S/C18H19N7OS/c1-10-12(11(2)25-17(20-10)23-18(24-25)27-3)8-16(26)19-9-15-21-13-6-4-5-7-14(13)22-15/h4-7H,8-9H2,1-3H3,(H,19,26)(H,21,22)
• InChIKey: WBABRBZHVBPYSW-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 18160947) is N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CSc1nc2nc(C)c(CC(=O)NCc3nc4ccccc4[nH]3)c(C)n2n1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The InChIKey is WBABRBZHVBPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-10-12(11(2)25-17(20-10)23-18(24-25)27-3)8-16(26)19-9-15-21-13-6-4-5-7-14(13)22-15/h4-7H,8-9H2,1-3H3,(H,19,26)(H,21,22).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 381.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 18160947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).