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

C26H26ClFN4O2S — CID 135791449

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

cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791449) has the molecular formula C26H26ClFN4O2S and a molecular weight of 513.04 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791449
• Molecular Formula: C26H26ClFN4O2S
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.14
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2c(F)cccc2Cl)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C26H26ClFN4O2S/c1-16-21(24(33)34-18-11-6-3-7-12-18)23(22-19(27)13-8-14-20(22)28)32-25(29-16)30-26(31-32)35-15-17-9-4-2-5-10-17/h2,4-5,8-10,13-14,18,23H,3,6-7,11-12,15H2,1H3,(H,29,30,31)
• InChIKey: FQLFGSDGNMFSOB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791449) is cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2c(F)cccc2Cl)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is FQLFGSDGNMFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2S/c1-16-21(24(33)34-18-11-6-3-7-12-18)23(22-19(27)13-8-14-20(22)28)32-25(29-16)30-26(31-32)35-15-17-9-4-2-5-10-17/h2,4-5,8-10,13-14,18,23H,3,6-7,11-12,15H2,1H3,(H,29,30,31).

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

cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 513.04 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).