7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H26BrN5O2S — CID 135694164

About 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694164) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694164
• Molecular Formula: C24H26BrN5O2S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.10
• IUPAC Name: 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)cc1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C24H26BrN5O2S/c1-3-4-13-33-24-28-23-27-15(2)20(22(26)31)21(30(23)29-24)17-7-11-19(12-8-17)32-14-16-5-9-18(25)10-6-16/h5-12,21H,3-4,13-14H2,1-2H3,(H2,26,31)(H,27,28,29)
• InChIKey: IQHMNCXCYXMJMA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694164) is 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)cc1)C(C(N)=O)=C(C)N2.

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

The InChIKey is IQHMNCXCYXMJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-3-4-13-33-24-28-23-27-15(2)20(22(26)31)21(30(23)29-24)17-7-11-19(12-8-17)32-14-16-5-9-18(25)10-6-16/h5-12,21H,3-4,13-14H2,1-2H3,(H2,26,31)(H,27,28,29).

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

7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-bromophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).