3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C16H15ClN4O2S — CID 135732097

About 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732097) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 135732097
• Molecular Formula: C16H15ClN4O2S
• Molecular Weight: 362.84 g/mol
• Exact Mass: 362.06
• IUPAC Name: 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: CCCc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(Cl)cc3)n12
• InChI: InChI=1S/C16H15ClN4O2S/c1-2-3-12-8-14(23)18-15-19-20-16(21(12)15)24-9-13(22)10-4-6-11(17)7-5-10/h4-8H,2-3,9H2,1H3,(H,18,19,23)
• InChIKey: JVEABVJWBXBGSU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.84
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732097) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCC(=O)c3ccc(Cl)cc3)n12.

What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The InChIKey is JVEABVJWBXBGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-2-3-12-8-14(23)18-15-19-20-16(21(12)15)24-9-13(22)10-4-6-11(17)7-5-10/h4-8H,2-3,9H2,1H3,(H,18,19,23).

What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 362.84 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).