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

C33H35BrClN5O3S — CID 135661139

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661139) has the molecular formula C33H35BrClN5O3S and a molecular weight of 697.10 g/mol. Its IUPAC name is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661139
• Molecular Formula: C33H35BrClN5O3S
• Molecular Weight: 697.10 g/mol
• Exact Mass: 695.13
• IUPAC Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C33H35BrClN5O3S/c1-6-7-15-44-33-38-32-36-21(4)28(31(41)37-26-10-8-9-19(2)20(26)3)29(40(32)39-33)23-16-25(34)30(27(17-23)42-5)43-18-22-11-13-24(35)14-12-22/h8-14,16-17,29H,6-7,15,18H2,1-5H3,(H,37,41)(H,36,38,39)
• InChIKey: BSXVYGCHLJTEBS-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.10
LogP ≤ 5	8.72
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 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661139) is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is BSXVYGCHLJTEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrClN5O3S/c1-6-7-15-44-33-38-32-36-21(4)28(31(41)37-26-10-8-9-19(2)20(26)3)29(40(32)39-33)23-16-25(34)30(27(17-23)42-5)43-18-22-11-13-24(35)14-12-22/h8-14,16-17,29H,6-7,15,18H2,1-5H3,(H,37,41)(H,36,38,39).

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 697.10 g/mol, XLogP of 8.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).