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

C35H32FN5O2S — CID 135792570

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

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792570) has the molecular formula C35H32FN5O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-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-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792570
• Molecular Formula: C35H32FN5O2S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.23
• IUPAC Name: 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C35H32FN5O2S/c1-23-9-8-13-28(21-23)38-33(42)31-24(2)37-34-39-35(44-22-27-12-6-7-14-30(27)36)40-41(34)32(31)26-15-17-29(18-16-26)43-20-19-25-10-4-3-5-11-25/h3-18,21,32H,19-20,22H2,1-2H3,(H,38,42)(H,37,39,40)
• InChIKey: ROWIXICSXAOBDI-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	7.57
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-[4-(2-phenylethoxy)phenyl]-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-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792570) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-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-[4-(2-phenylethoxy)phenyl]-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-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCCc3ccccc3)cc2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is ROWIXICSXAOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O2S/c1-23-9-8-13-28(21-23)38-33(42)31-24(2)37-34-39-35(44-22-27-12-6-7-14-30(27)36)40-41(34)32(31)26-15-17-29(18-16-26)43-20-19-25-10-4-3-5-11-25/h3-18,21,32H,19-20,22H2,1-2H3,(H,38,42)(H,37,39,40).

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

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 605.74 g/mol, XLogP of 7.57, 10 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-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).