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

C19H20N6OS — CID 78796870

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

N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide (PubChem CID 78796870) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide
• PubChem CID: 78796870
• Molecular Formula: C19H20N6OS
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.14
• IUPAC Name: N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)CCC#N)nc2n1
• InChI: InChI=1S/C19H20N6OS/c1-13-11-14(2)25-18(21-13)22-19(23-25)27-12-15-7-4-5-8-16(15)17(26)24(3)10-6-9-20/h4-5,7-8,11H,6,10,12H2,1-3H3
• InChIKey: BGCWJFFCQDBEHL-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 87.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide (CID 78796870) is N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide.

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

The canonical SMILES for N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)N(C)CCC#N)nc2n1.

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

The InChIKey is BGCWJFFCQDBEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-13-11-14(2)25-18(21-13)22-19(23-25)27-12-15-7-4-5-8-16(15)17(26)24(3)10-6-9-20/h4-5,7-8,11H,6,10,12H2,1-3H3.

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

N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide has a molecular weight of 380.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-methylbenzamide is sourced from PubChem (CID 78796870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).