cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C33H34N4O3S — CID 135791436

About cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791436) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791436
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccc(OCc3ccccc3)c2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C33H34N4O3S/c1-23-29(31(38)40-27-17-9-4-10-18-27)30(26-16-11-19-28(20-26)39-21-24-12-5-2-6-13-24)37-32(34-23)35-33(36-37)41-22-25-14-7-3-8-15-25/h2-3,5-8,11-16,19-20,27,30H,4,9-10,17-18,21-22H2,1H3,(H,34,35,36)
• InChIKey: OYCLKKSAGIVXFV-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791436) is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(OCc3ccccc3)c2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is OYCLKKSAGIVXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-23-29(31(38)40-27-17-9-4-10-18-27)30(26-16-11-19-28(20-26)39-21-24-12-5-2-6-13-24)37-32(34-23)35-33(36-37)41-22-25-14-7-3-8-15-25/h2-3,5-8,11-16,19-20,27,30H,4,9-10,17-18,21-22H2,1H3,(H,34,35,36).

What are the key properties of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).