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

C25H26FN5O2S — CID 135791640

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

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791640) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791640
• Molecular Formula: C25H26FN5O2S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.18
• IUPAC Name: cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccccn2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C25H26FN5O2S/c1-16-21(23(32)33-18-10-3-2-4-11-18)22(20-13-7-8-14-27-20)31-24(28-16)29-25(30-31)34-15-17-9-5-6-12-19(17)26/h5-9,12-14,18,22H,2-4,10-11,15H2,1H3,(H,28,29,30)
• InChIKey: OKTHYTWGMKEISB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.27
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-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791640) is cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccccn2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is OKTHYTWGMKEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-16-21(23(32)33-18-10-3-2-4-11-18)22(20-13-7-8-14-27-20)31-24(28-16)29-25(30-31)34-15-17-9-5-6-12-19(17)26/h5-9,12-14,18,22H,2-4,10-11,15H2,1H3,(H,28,29,30).

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

cyclohexyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.27, 6 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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).