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

C26H31N5O3S — CID 135661799

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

N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661799) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661799
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(O)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C26H31N5O3S/c1-6-13-35-26-29-25-27-17(5)22(24(33)28-19-10-8-9-15(3)16(19)4)23(31(25)30-26)18-11-12-20(32)21(14-18)34-7-2/h8-12,14,23,32H,6-7,13H2,1-5H3,(H,28,33)(H,27,29,30)
• InChIKey: WSOGTTVAZWAAOV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661799) is N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(O)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is WSOGTTVAZWAAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-6-13-35-26-29-25-27-17(5)22(24(33)28-19-10-8-9-15(3)16(19)4)23(31(25)30-26)18-11-12-20(32)21(14-18)34-7-2/h8-12,14,23,32H,6-7,13H2,1-5H3,(H,28,33)(H,27,29,30).

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

N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).