2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H16N8O2S2 — CID 47773003

About 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 47773003) has the molecular formula C16H16N8O2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 47773003
• Molecular Formula: C16H16N8O2S2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.08
• IUPAC Name: 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCOc1ccccc1Nc1nnc(SCc2cc(=O)n3[nH]c(N)nc3n2)s1
• InChI: InChI=1S/C16H16N8O2S2/c1-2-26-11-6-4-3-5-10(11)19-15-21-22-16(28-15)27-8-9-7-12(25)24-14(18-9)20-13(17)23-24/h3-7H,2,8H2,1H3,(H,19,21)(H3,17,18,20,23)
• InChIKey: MNCJZOZEUFYBBL-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 47773003) is 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCOc1ccccc1Nc1nnc(SCc2cc(=O)n3[nH]c(N)nc3n2)s1.

What is the InChIKey of 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is MNCJZOZEUFYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O2S2/c1-2-26-11-6-4-3-5-10(11)19-15-21-22-16(28-15)27-8-9-7-12(25)24-14(18-9)20-13(17)23-24/h3-7H,2,8H2,1H3,(H,19,21)(H3,17,18,20,23).

What are the key properties of 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 416.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 47773003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).