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

C29H28ClN5O3S — CID 135410489

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

2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410489) has the molecular formula C29H28ClN5O3S and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135410489
• Molecular Formula: C29H28ClN5O3S
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1
• InChI: InChI=1S/C29H28ClN5O3S/c1-4-38-24-13-7-20(8-14-24)26-25(27(36)32-22-11-15-23(37-3)16-12-22)18(2)31-28-33-29(34-35(26)28)39-17-19-5-9-21(30)10-6-19/h5-16,26H,4,17H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: HJYMMNOJZWOMJX-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410489) is 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1.

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

The InChIKey is HJYMMNOJZWOMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3S/c1-4-38-24-13-7-20(8-14-24)26-25(27(36)32-22-11-15-23(37-3)16-12-22)18(2)31-28-33-29(34-35(26)28)39-17-19-5-9-21(30)10-6-19/h5-16,26H,4,17H2,1-3H3,(H,32,36)(H,31,33,34).

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

2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 562.10 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methylsulfanyl]-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).