2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H24FN5OS2 — CID 135793394

About 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793394) has the molecular formula C26H24FN5OS2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-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-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793394
• Molecular Formula: C26H24FN5OS2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2sccc2C)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C26H24FN5OS2/c1-15-7-6-9-19(13-15)29-24(33)21-17(3)28-25-30-26(35-14-18-8-4-5-10-20(18)27)31-32(25)22(21)23-16(2)11-12-34-23/h4-13,22H,14H2,1-3H3,(H,29,33)(H,28,30,31)
• InChIKey: KFWCMCJYCCXXFD-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.32
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-(3-methylphenyl)-7-(3-methylthiophen-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-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793394) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-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-(3-methylphenyl)-7-(3-methylthiophen-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-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2sccc2C)n2nc(SCc3ccccc3F)nc2N1.

What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is KFWCMCJYCCXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5OS2/c1-15-7-6-9-19(13-15)29-24(33)21-17(3)28-25-30-26(35-14-18-8-4-5-10-20(18)27)31-32(25)22(21)23-16(2)11-12-34-23/h4-13,22H,14H2,1-3H3,(H,29,33)(H,28,30,31).

What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 6.32, 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-(3-methylphenyl)-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).