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

C25H22FN5O2S2 — CID 5107050

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5107050) has the molecular formula C25H22FN5O2S2 and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-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]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 5107050
• Molecular Formula: C25H22FN5O2S2
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccs1
• InChI: InChI=1S/C25H22FN5O2S2/c1-15-21(23(32)28-18-10-5-6-11-19(18)33-2)22(20-12-7-13-34-20)31-24(27-15)29-25(30-31)35-14-16-8-3-4-9-17(16)26/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: JFZFLXZCALUKRA-UHFFFAOYSA-N
• XLogP: 5.71
• 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	507.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-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]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5107050) is 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-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]-N-(2-methoxyphenyl)-5-methyl-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]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccs1.

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

The InChIKey is JFZFLXZCALUKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S2/c1-15-21(23(32)28-18-10-5-6-11-19(18)33-2)22(20-12-7-13-34-20)31-24(27-15)29-25(30-31)35-14-16-8-3-4-9-17(16)26/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30).

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

2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5107050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).