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

C29H34N4O3S — CID 135791592

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

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791592) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791592
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccc(OC(C)C)c2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C29H34N4O3S/c1-19(2)35-24-16-10-13-22(17-24)26-25(27(34)36-23-14-8-5-9-15-23)20(3)30-28-31-29(32-33(26)28)37-18-21-11-6-4-7-12-21/h4,6-7,10-13,16-17,19,23,26H,5,8-9,14-15,18H2,1-3H3,(H,30,31,32)
• InChIKey: KPRARULGNGEHAP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	6.52
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-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791592) is cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

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

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

The InChIKey is KPRARULGNGEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-19(2)35-24-16-10-13-22(17-24)26-25(27(34)36-23-14-8-5-9-15-23)20(3)30-28-31-29(32-33(26)28)37-18-21-11-6-4-7-12-21/h4,6-7,10-13,16-17,19,23,26H,5,8-9,14-15,18H2,1-3H3,(H,30,31,32).

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

cyclohexyl 2-benzylsulfanyl-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 6.52, 8 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-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).