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

C27H23BrClN5O2S — CID 135663186

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

7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663186) has the molecular formula C27H23BrClN5O2S and a molecular weight of 596.94 g/mol. Its IUPAC name is 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663186
• Molecular Formula: C27H23BrClN5O2S
• Molecular Weight: 596.94 g/mol
• Exact Mass: 595.04
• IUPAC Name: 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(O)c(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C27H23BrClN5O2S/c1-15-6-5-8-19(12-15)31-25(36)23-16(2)30-26-32-27(37-14-18-7-3-4-9-21(18)29)33-34(26)24(23)17-10-11-22(35)20(28)13-17/h3-13,24,35H,14H2,1-2H3,(H,31,36)(H,30,32,33)
• InChIKey: FQELMAFIEBVDHY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663186) is 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(O)c(Br)c2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is FQELMAFIEBVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN5O2S/c1-15-6-5-8-19(12-15)31-25(36)23-16(2)30-26-32-27(37-14-18-7-3-4-9-21(18)29)33-34(26)24(23)17-10-11-22(35)20(28)13-17/h3-13,24,35H,14H2,1-2H3,(H,31,36)(H,30,32,33).

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

7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 596.94 g/mol, XLogP of 6.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).