2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

C₁₇H₂₆N₄O₃S — CID 129003747

About 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 129003747) has the molecular formula C₁₇H₂₆N₄O₃S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
• PubChem CID: 129003747
• Molecular Formula: C₁₇H₂₆N₄O₃S
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.17
• IUPAC Name: 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
• SMILES: COC(C)c1nc(Cn2nc([C@H]3OCC[C@H]3C)n(C(C)C)c2=O)cs1
• InChI: InChI=1S/C17H26N4O3S/c1-10(2)21-15(14-11(3)6-7-24-14)19-20(17(21)22)8-13-9-25-16(18-13)12(4)23-5/h9-12,14H,6-8H2,1-5H3/t11-,12?,14+/m1/s1
• InChIKey: QHNHNMBNOXGSML-SOGVLRHJSA-N
• XLogP: 2.94
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?

The IUPAC name of 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 129003747) is 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?

The canonical SMILES for 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is COC(C)c1nc(Cn2nc([C@H]3OCC[C@H]3C)n(C(C)C)c2=O)cs1.

What is the InChIKey of 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?

The InChIKey is QHNHNMBNOXGSML-SOGVLRHJSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-10(2)21-15(14-11(3)6-7-24-14)19-20(17(21)22)8-13-9-25-16(18-13)12(4)23-5/h9-12,14H,6-8H2,1-5H3/t11-,12?,14+/m1/s1.

What are the key properties of 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?

2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 366.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 129003747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129003747 — identifiers, structure, computed properties (public domain)

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