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

C26H29N5O3S — CID 135694061

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

methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135694061) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 135694061
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-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)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C26H29N5O3S/c1-5-6-15-35-26-29-25-27-17(3)21(23(32)28-20-13-7-16(2)8-14-20)22(31(25)30-26)18-9-11-19(12-10-18)24(33)34-4/h7-14,22H,5-6,15H2,1-4H3,(H,28,32)(H,27,29,30)
• InChIKey: BICUOMBCLFEQLY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135694061) is methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

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

The canonical SMILES for methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-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)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is BICUOMBCLFEQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-6-15-35-26-29-25-27-17(3)21(23(32)28-20-13-7-16(2)8-14-20)22(31(25)30-26)18-9-11-19(12-10-18)24(33)34-4/h7-14,22H,5-6,15H2,1-4H3,(H,28,32)(H,27,29,30).

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

methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 491.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135694061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).