7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H31BrClN5O2S — CID 135662691

About 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662691) has the molecular formula C31H31BrClN5O2S and a molecular weight of 653.05 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662691
• Molecular Formula: C31H31BrClN5O2S
• Molecular Weight: 653.05 g/mol
• Exact Mass: 651.11
• IUPAC Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C31H31BrClN5O2S/c1-4-5-15-41-31-36-30-34-20(3)27(29(39)35-24-8-6-7-19(2)16-24)28(38(30)37-31)25-17-22(32)11-14-26(25)40-18-21-9-12-23(33)13-10-21/h6-14,16-17,28H,4-5,15,18H2,1-3H3,(H,35,39)(H,34,36,37)
• InChIKey: UHAKFXDPPPRBKW-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	8.40
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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662691) is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is UHAKFXDPPPRBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrClN5O2S/c1-4-5-15-41-31-36-30-34-20(3)27(29(39)35-24-8-6-7-19(2)16-24)28(38(30)37-31)25-17-22(32)11-14-26(25)40-18-21-9-12-23(33)13-10-21/h6-14,16-17,28H,4-5,15,18H2,1-3H3,(H,35,39)(H,34,36,37).

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 653.05 g/mol, XLogP of 8.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).