5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H15ClN4O2S — CID 58448359

About 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448359) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 58448359
• Molecular Formula: C18H15ClN4O2S
• Molecular Weight: 386.86 g/mol
• Exact Mass: 386.06
• IUPAC Name: 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1ccsc1-c1nc2nc(COc3cccc(Cl)c3C)cc(=O)n2[nH]1
• InChI: InChI=1S/C18H15ClN4O2S/c1-10-6-7-26-16(10)17-21-18-20-12(8-15(24)23(18)22-17)9-25-14-5-3-4-13(19)11(14)2/h3-8H,9H2,1-2H3,(H,20,21,22)
• InChIKey: CJZSOTVJOQCLHV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448359) is 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccsc1-c1nc2nc(COc3cccc(Cl)c3C)cc(=O)n2[nH]1.

What is the InChIKey of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is CJZSOTVJOQCLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-10-6-7-26-16(10)17-21-18-20-12(8-15(24)23(18)22-17)9-25-14-5-3-4-13(19)11(14)2/h3-8H,9H2,1-2H3,(H,20,21,22).

What are the key properties of 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 386.86 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-2-methylphenoxy)methyl]-2-(3-methylthiophen-2-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).