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

C30H31N5O3S — CID 135660238

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

N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660238) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660238
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cccc(Oc3ccccc3)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C30H31N5O3S/c1-4-18-39-30-33-29-31-20(3)26(28(36)32-24-16-9-10-17-25(24)37-5-2)27(35(29)34-30)21-12-11-15-23(19-21)38-22-13-7-6-8-14-22/h6-17,19,27H,4-5,18H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: PVCQKTREIRXLEE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660238) is N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cccc(Oc3ccccc3)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

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

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

N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-5-methyl-7-(3-phenoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).