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

C25H23N5OS2 — CID 4081869

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

2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4081869) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 4081869
• Molecular Formula: C25H23N5OS2
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C25H23N5OS2/c1-16-9-6-7-12-19(16)27-23(31)21-17(2)26-24-28-25(33-15-18-10-4-3-5-11-18)29-30(24)22(21)20-13-8-14-32-20/h3-14,22H,15H2,1-2H3,(H,27,31)(H,26,28,29)
• InChIKey: SYFCUMLRJJIFBZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4081869) is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is SYFCUMLRJJIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS2/c1-16-9-6-7-12-19(16)27-23(31)21-17(2)26-24-28-25(33-15-18-10-4-3-5-11-18)29-30(24)22(21)20-13-8-14-32-20/h3-14,22H,15H2,1-2H3,(H,27,31)(H,26,28,29).

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

2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4081869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).