2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C21H23N5OS — CID 9318315

About 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9318315) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

• Compound Name: 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
• PubChem CID: 9318315
• Molecular Formula: C21H23N5OS
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.16
• IUPAC Name: 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
• SMILES: COc1ccc2cc(CN(C)Cn3nc4nc(C)cc(C)n4c3=S)ccc2c1
• InChI: InChI=1S/C21H23N5OS/c1-14-9-15(2)26-20(22-14)23-25(21(26)28)13-24(3)12-16-5-6-18-11-19(27-4)8-7-17(18)10-16/h5-11H,12-13H2,1-4H3
• InChIKey: ZVMJMRLKHJUEGZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 47.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9318315) is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

What is the SMILES notation for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The canonical SMILES for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is COc1ccc2cc(CN(C)Cn3nc4nc(C)cc(C)n4c3=S)ccc2c1.

What is the InChIKey of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The InChIKey is ZVMJMRLKHJUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-9-15(2)26-20(22-14)23-25(21(26)28)13-24(3)12-16-5-6-18-11-19(27-4)8-7-17(18)10-16/h5-11H,12-13H2,1-4H3.

What are the key properties of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 393.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9318315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).