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

C26H30N6O5S — CID 135662826

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

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662826) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662826
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OC)c([N+](=O)[O-])c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C26H30N6O5S/c1-5-7-14-38-26-29-25-27-16(3)22(24(33)28-18-10-8-9-11-20(18)37-6-2)23(31(25)30-26)17-12-13-21(36-4)19(15-17)32(34)35/h8-13,15,23H,5-7,14H2,1-4H3,(H,28,33)(H,27,29,30)
• InChIKey: GGTOTRPRDUJZLW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662826) is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-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-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OC)c([N+](=O)[O-])c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is GGTOTRPRDUJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-5-7-14-38-26-29-25-27-16(3)22(24(33)28-18-10-8-9-11-20(18)37-6-2)23(31(25)30-26)17-12-13-21(36-4)19(15-17)32(34)35/h8-13,15,23H,5-7,14H2,1-4H3,(H,28,33)(H,27,29,30).

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

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).