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

C17H18N4O3S — CID 136637174

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

3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 136637174) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 136637174
• Molecular Formula: C17H18N4O3S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.11
• IUPAC Name: 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: COc1ccc(C(=O)CSc2nnc3[nH]c(=O)cc(C(C)C)n23)cc1
• InChI: InChI=1S/C17H18N4O3S/c1-10(2)13-8-15(23)18-16-19-20-17(21(13)16)25-9-14(22)11-4-6-12(24-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,18,19,23)
• InChIKey: FBEFIVOLFUMJQA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 136637174) is 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

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

The canonical SMILES for 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is COc1ccc(C(=O)CSc2nnc3[nH]c(=O)cc(C(C)C)n23)cc1.

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

The InChIKey is FBEFIVOLFUMJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10(2)13-8-15(23)18-16-19-20-17(21(13)16)25-9-14(22)11-4-6-12(24-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,18,19,23).

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

3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 358.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 136637174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).