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

C27H24N4O3S — CID 135793849

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

methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793849) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793849
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H24N4O3S/c1-18-23(25(32)33-2)24(20-12-9-15-22(16-20)34-21-13-7-4-8-14-21)31-26(28-18)29-27(30-31)35-17-19-10-5-3-6-11-19/h3-16,24H,17H2,1-2H3,(H,28,29,30)
• InChIKey: CUDLTMOQOHGNAX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793849) is methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is CUDLTMOQOHGNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-23(25(32)33-2)24(20-12-9-15-22(16-20)34-21-13-7-4-8-14-21)31-26(28-18)29-27(30-31)35-17-19-10-5-3-6-11-19/h3-16,24H,17H2,1-2H3,(H,28,29,30).

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

methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).