cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H35FN4O3S — CID 135791779

About cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791779) has the molecular formula C34H35FN4O3S and a molecular weight of 598.74 g/mol. Its IUPAC name is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791779
• Molecular Formula: C34H35FN4O3S
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.24
• IUPAC Name: cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccccc3C)cc2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C34H35FN4O3S/c1-22-10-6-7-11-25(22)20-41-27-18-16-24(17-19-27)31-30(32(40)42-28-13-4-3-5-14-28)23(2)36-33-37-34(38-39(31)33)43-21-26-12-8-9-15-29(26)35/h6-12,15-19,28,31H,3-5,13-14,20-21H2,1-2H3,(H,36,37,38)
• InChIKey: KFFOLQCWORPUBT-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791779) is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccccc3C)cc2)n2nc(SCc3ccccc3F)nc2N1.

What is the InChIKey of cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is KFFOLQCWORPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3S/c1-22-10-6-7-11-25(22)20-41-27-18-16-24(17-19-27)31-30(32(40)42-28-13-4-3-5-14-28)23(2)36-33-37-34(38-39(31)33)43-21-26-12-8-9-15-29(26)35/h6-12,15-19,28,31H,3-5,13-14,20-21H2,1-2H3,(H,36,37,38).

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

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 598.74 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).