benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H28N4O3S — CID 135695612

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

benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695612) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695612
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C29H28N4O3S/c1-3-37-29-31-28-30-20(2)25(27(34)36-19-22-14-8-5-9-15-22)26(33(28)32-29)23-16-10-11-17-24(23)35-18-21-12-6-4-7-13-21/h4-17,26H,3,18-19H2,1-2H3,(H,30,31,32)
• InChIKey: KRVCEPKMMDABNT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695612) is benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1)C(C(=O)OCc1ccccc1)=C(C)N2.

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

The InChIKey is KRVCEPKMMDABNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-3-37-29-31-28-30-20(2)25(27(34)36-19-22-14-8-5-9-15-22)26(33(28)32-29)23-16-10-11-17-24(23)35-18-21-12-6-4-7-13-21/h4-17,26H,3,18-19H2,1-2H3,(H,30,31,32).

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

benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).