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

C25H29N5O2S — CID 135659992

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135659992) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135659992
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C25H29N5O2S/c1-5-6-14-33-25-28-24-26-17(4)21(23(32)27-20-9-7-8-15(2)16(20)3)22(30(24)29-25)18-10-12-19(31)13-11-18/h7-13,22,31H,5-6,14H2,1-4H3,(H,27,32)(H,26,28,29)
• InChIKey: WPXFAKQJEXXRSJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135659992) is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is WPXFAKQJEXXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-6-14-33-25-28-24-26-17(4)21(23(32)27-20-9-7-8-15(2)16(20)3)22(30(24)29-25)18-10-12-19(31)13-11-18/h7-13,22,31H,5-6,14H2,1-4H3,(H,27,32)(H,26,28,29).

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135659992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).