2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H25N5OS — CID 135660751

About 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660751) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660751
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1cccc3ccccc13)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C26H25N5OS/c1-4-33-26-29-25-27-17(3)22(24(32)28-19-12-7-9-16(2)15-19)23(31(25)30-26)21-14-8-11-18-10-5-6-13-20(18)21/h5-15,23H,4H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: VMDVNGYGDSNTQW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660751) is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1cccc3ccccc13)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

What is the InChIKey of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VMDVNGYGDSNTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-4-33-26-29-25-27-17(3)22(24(32)28-19-12-7-9-16(2)15-19)23(31(25)30-26)21-14-8-11-18-10-5-6-13-20(18)21/h5-15,23H,4H2,1-3H3,(H,28,32)(H,27,29,30).

What are the key properties of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).