(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H25N5OS2 — CID 136761675

About (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136761675) has the molecular formula C27H25N5OS2 and a molecular weight of 499.67 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136761675
• Molecular Formula: C27H25N5OS2
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.15
• IUPAC Name: (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C27H25N5OS2/c1-18-23(25(33)29-21-11-7-4-8-12-21)24(20-13-15-22(34-2)16-14-20)32-26(28-18)30-27(31-32)35-17-19-9-5-3-6-10-19/h3-16,24H,17H2,1-2H3,(H,29,33)(H,28,30,31)/t24-/m1/s1
• InChIKey: DFBFTVAOTWSZKU-XMMPIXPASA-N
• XLogP: 6.22
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136761675) is (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is DFBFTVAOTWSZKU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N5OS2/c1-18-23(25(33)29-21-11-7-4-8-12-21)24(20-13-15-22(34-2)16-14-20)32-26(28-18)30-27(31-32)35-17-19-9-5-3-6-10-19/h3-16,24H,17H2,1-2H3,(H,29,33)(H,28,30,31)/t24-/m1/s1.

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

(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.67 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136761675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).