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

C29H29N5O3S — CID 135437009

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

7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437009) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135437009
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1
• InChI: InChI=1S/C29H29N5O3S/c1-4-37-23-15-13-21(14-16-23)26-25(27(35)31-22-10-6-5-7-11-22)19(2)30-28-32-29(33-34(26)28)38-18-20-9-8-12-24(17-20)36-3/h5-17,26H,4,18H2,1-3H3,(H,31,35)(H,30,32,33)
• InChIKey: QOEPXLLSCPIZCK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.91
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-phenyl-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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437009) is 7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-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-phenyl-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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1.

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

The InChIKey is QOEPXLLSCPIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-4-37-23-15-13-21(14-16-23)26-25(27(35)31-22-10-6-5-7-11-22)19(2)30-28-32-29(33-34(26)28)38-18-20-9-8-12-24(17-20)36-3/h5-17,26H,4,18H2,1-3H3,(H,31,35)(H,30,32,33).

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

7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 5.91, 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-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).