methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C27H31N5O4S — CID 135662856

About methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135662856) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 135662856
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(C(=O)OC)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C27H31N5O4S/c1-5-7-16-37-27-30-26-28-17(3)22(24(33)29-20-10-8-9-11-21(20)36-6-2)23(32(26)31-27)18-12-14-19(15-13-18)25(34)35-4/h8-15,23H,5-7,16H2,1-4H3,(H,29,33)(H,28,30,31)
• InChIKey: VIPJSPPELKDYOO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The IUPAC name of methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135662856) is methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

What is the SMILES notation for methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The canonical SMILES for methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is CCCCSc1nc2n(n1)C(c1ccc(C(=O)OC)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

What is the InChIKey of methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The InChIKey is VIPJSPPELKDYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-5-7-16-37-27-30-26-28-17(3)22(24(33)29-20-10-8-9-11-21(20)36-6-2)23(32(26)31-27)18-12-14-19(15-13-18)25(34)35-4/h8-15,23H,5-7,16H2,1-4H3,(H,29,33)(H,28,30,31).

What are the key properties of methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 521.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).