2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H25N5O2S2 — CID 135793530

About 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793530) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793530
• Molecular Formula: C26H25N5O2S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.14
• IUPAC Name: 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1sccc1C
• InChI: InChI=1S/C26H25N5O2S2/c1-16-13-14-34-23(16)22-21(24(32)28-19-11-7-8-12-20(19)33-3)17(2)27-25-29-26(30-31(22)25)35-15-18-9-5-4-6-10-18/h4-14,22H,15H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: TVNYKCNGBIUYIW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793530) is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1sccc1C.

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

The InChIKey is TVNYKCNGBIUYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-16-13-14-34-23(16)22-21(24(32)28-19-11-7-8-12-20(19)33-3)17(2)27-25-29-26(30-31(22)25)35-15-18-9-5-4-6-10-18/h4-14,22H,15H2,1-3H3,(H,28,32)(H,27,29,30).

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).