ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H17N5O4S — CID 5195288

About ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 5195288) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 5195288
• Molecular Formula: C17H17N5O4S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.10
• IUPAC Name: ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1
• InChI: InChI=1S/C17H17N5O4S/c1-2-26-15(24)10-27-17-21-20-13(22(17)12-6-4-3-5-7-12)8-11-9-14(23)19-16(25)18-11/h3-7,9H,2,8,10H2,1H3,(H2,18,19,23,25)
• InChIKey: DMKBDMFTQRGHLU-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 5195288) is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1.

What is the InChIKey of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is DMKBDMFTQRGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-2-26-15(24)10-27-17-21-20-13(22(17)12-6-4-3-5-7-12)8-11-9-14(23)19-16(25)18-11/h3-7,9H,2,8,10H2,1H3,(H2,18,19,23,25).

What are the key properties of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 387.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 5195288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).