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

C25H19BrClN5O — CID 135681377

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

7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135681377) has the molecular formula C25H19BrClN5O and a molecular weight of 520.82 g/mol. Its IUPAC name is 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135681377
• Molecular Formula: C25H19BrClN5O
• Molecular Weight: 520.82 g/mol
• Exact Mass: 519.05
• IUPAC Name: 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccc(Br)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
• InChI: InChI=1S/C25H19BrClN5O/c1-15-21(24(33)29-20-8-3-2-4-9-20)22(17-6-5-7-18(26)14-17)32-25(28-15)30-23(31-32)16-10-12-19(27)13-11-16/h2-14,22H,1H3,(H,29,33)(H,28,30,31)
• InChIKey: YWAOXBQQIPZZRF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.82
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135681377) is 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc(Br)c2)n2nc(-c3ccc(Cl)cc3)nc2N1.

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

The InChIKey is YWAOXBQQIPZZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClN5O/c1-15-21(24(33)29-20-8-3-2-4-9-20)22(17-6-5-7-18(26)14-17)32-25(28-15)30-23(31-32)16-10-12-19(27)13-11-16/h2-14,22H,1H3,(H,29,33)(H,28,30,31).

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

7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 520.82 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135681377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).