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

C20H18FN5OS — CID 136880284

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

(7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136880284) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136880284
• Molecular Formula: C20H18FN5OS
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.12
• IUPAC Name: (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CSc1nc2n(n1)[C@@H](c1ccccc1F)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C20H18FN5OS/c1-12-16(18(27)23-13-8-4-3-5-9-13)17(14-10-6-7-11-15(14)21)26-19(22-12)24-20(25-26)28-2/h3-11,17H,1-2H3,(H,23,27)(H,22,24,25)/t17-/m0/s1
• InChIKey: XJHJYNBIWWHFKT-KRWDZBQOSA-N
• XLogP: 4.07
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136880284) is (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)[C@@H](c1ccccc1F)C(C(=O)Nc1ccccc1)=C(C)N2.

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

The InChIKey is XJHJYNBIWWHFKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-12-16(18(27)23-13-8-4-3-5-9-13)17(14-10-6-7-11-15(14)21)26-19(22-12)24-20(25-26)28-2/h3-11,17H,1-2H3,(H,23,27)(H,22,24,25)/t17-/m0/s1.

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

(7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).