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

C30H31N5O3S — CID 135656517

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

7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656517) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135656517
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1
• InChI: InChI=1S/C30H31N5O3S/c1-5-38-23-15-13-22(14-16-23)27-26(28(36)32-25-12-7-6-9-19(25)2)20(3)31-29-33-30(34-35(27)29)39-18-21-10-8-11-24(17-21)37-4/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34)
• InChIKey: HTXCNQTVENXFBQ-UHFFFAOYSA-N
• XLogP: 6.21
• 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	541.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656517) is 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1.

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

The InChIKey is HTXCNQTVENXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-5-38-23-15-13-22(14-16-23)27-26(28(36)32-25-12-7-6-9-19(25)2)20(3)31-29-33-30(34-35(27)29)39-18-21-10-8-11-24(17-21)37-4/h6-17,27H,5,18H2,1-4H3,(H,32,36)(H,31,33,34).

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

7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).