butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H33ClN4O3S — CID 135694850

About butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694850) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694850
• Molecular Formula: C28H33ClN4O3S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.20
• IUPAC Name: butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C28H33ClN4O3S/c1-4-6-15-35-26(34)24-19(3)30-27-31-28(37-16-7-5-2)32-33(27)25(24)20-12-10-13-22(17-20)36-18-21-11-8-9-14-23(21)29/h8-14,17,25H,4-7,15-16,18H2,1-3H3,(H,30,31,32)
• InChIKey: DHTBCOCSFZPJQY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
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 butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694850) is butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCc2ccccc2Cl)c1.

What is the InChIKey of butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DHTBCOCSFZPJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-4-6-15-35-26(34)24-19(3)30-27-31-28(37-16-7-5-2)32-33(27)25(24)20-12-10-13-22(17-20)36-18-21-11-8-9-14-23(21)29/h8-14,17,25H,4-7,15-16,18H2,1-3H3,(H,30,31,32).

What are the key properties of butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 541.12 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-butylsulfanyl-7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).