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

C26H22ClN5O3 — CID 4142418

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

2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4142418) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 4142418
• Molecular Formula: C26H22ClN5O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2C1c1ccc(O)cc1
• InChI: InChI=1S/C26H22ClN5O3/c1-15-22(25(34)29-20-9-5-6-10-21(20)35-2)23(16-11-13-17(33)14-12-16)32-26(28-15)30-24(31-32)18-7-3-4-8-19(18)27/h3-14,23,33H,1-2H3,(H,29,34)(H,28,30,31)
• InChIKey: UTROQLCJKQDSNM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4142418) is 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3Cl)nn2C1c1ccc(O)cc1.

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

The InChIKey is UTROQLCJKQDSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-15-22(25(34)29-20-9-5-6-10-21(20)35-2)23(16-11-13-17(33)14-12-16)32-26(28-15)30-24(31-32)18-7-3-4-8-19(18)27/h3-14,23,33H,1-2H3,(H,29,34)(H,28,30,31).

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

2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).