2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C16H24N6OS — CID 4783745

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 4783745) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• PubChem CID: 4783745
• Molecular Formula: C16H24N6OS
• Molecular Weight: 348.48 g/mol
• Exact Mass: 348.17
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• SMILES: CCN1CCN(C(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)CC1
• InChI: InChI=1S/C16H24N6OS/c1-5-20-6-8-21(9-7-20)14(23)13(4)24-16-18-15-17-11(2)10-12(3)22(15)19-16/h10,13H,5-9H2,1-4H3
• InChIKey: ZMUGWRAXISWTMQ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 66.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.48
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 4783745) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)CC1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

The InChIKey is ZMUGWRAXISWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-5-20-6-8-21(9-7-20)14(23)13(4)24-16-18-15-17-11(2)10-12(3)22(15)19-16/h10,13H,5-9H2,1-4H3.

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 348.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 4783745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).