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

C35H37BrN4O4S — CID 135791560

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

cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791560) has the molecular formula C35H37BrN4O4S and a molecular weight of 689.68 g/mol. Its IUPAC name is cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791560
• Molecular Formula: C35H37BrN4O4S
• Molecular Weight: 689.68 g/mol
• Exact Mass: 688.17
• IUPAC Name: cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C35H37BrN4O4S/c1-3-42-30-20-26(17-18-29(30)43-21-25-13-10-14-27(36)19-25)32-31(33(41)44-28-15-8-5-9-16-28)23(2)37-34-38-35(39-40(32)34)45-22-24-11-6-4-7-12-24/h4,6-7,10-14,17-20,28,32H,3,5,8-9,15-16,21-22H2,1-2H3,(H,37,38,39)
• InChIKey: WBVOYTBKSSSNDD-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.68
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791560) is cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1OCc1cccc(Br)c1.

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

The InChIKey is WBVOYTBKSSSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN4O4S/c1-3-42-30-20-26(17-18-29(30)43-21-25-13-10-14-27(36)19-25)32-31(33(41)44-28-15-8-5-9-16-28)23(2)37-34-38-35(39-40(32)34)45-22-24-11-6-4-7-12-24/h4,6-7,10-14,17-20,28,32H,3,5,8-9,15-16,21-22H2,1-2H3,(H,37,38,39).

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

cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 689.68 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).