propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H36N4O4S — CID 135694815

About propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694815) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694815
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OCC)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C29H36N4O4S/c1-6-8-16-38-29-31-28-30-20(5)25(27(34)37-19(3)4)26(33(28)32-29)22-14-15-23(24(17-22)35-7-2)36-18-21-12-10-9-11-13-21/h9-15,17,19,26H,6-8,16,18H2,1-5H3,(H,30,31,32)
• InChIKey: VPWKHYXQMJGILD-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694815) is propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OCC)c1)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is VPWKHYXQMJGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-6-8-16-38-29-31-28-30-20(5)25(27(34)37-19(3)4)26(33(28)32-29)22-14-15-23(24(17-22)35-7-2)36-18-21-12-10-9-11-13-21/h9-15,17,19,26H,6-8,16,18H2,1-5H3,(H,30,31,32).

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

propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 536.70 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).