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

C24H20FN5OS2 — CID 4286321

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

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4286321) has the molecular formula C24H20FN5OS2 and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 4286321
• Molecular Formula: C24H20FN5OS2
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.11
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C24H20FN5OS2/c1-15-20(22(31)27-17-9-3-2-4-10-17)21(19-12-7-13-32-19)30-23(26-15)28-24(29-30)33-14-16-8-5-6-11-18(16)25/h2-13,21H,14H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: KWBAOEOOOWZBII-UHFFFAOYSA-N
• XLogP: 5.70
• 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	477.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4286321) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is KWBAOEOOOWZBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5OS2/c1-15-20(22(31)27-17-9-3-2-4-10-17)21(19-12-7-13-32-19)30-23(26-15)28-24(29-30)33-14-16-8-5-6-11-18(16)25/h2-13,21H,14H2,1H3,(H,27,31)(H,26,28,29).

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

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4286321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).