[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate

C34H37N7O7 — CID 169247962

About [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate

[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 169247962) has the molecular formula C34H37N7O7 and a molecular weight of 655.71 g/mol. Its IUPAC name is [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
• PubChem CID: 169247962
• Molecular Formula: C34H37N7O7
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.28
• IUPAC Name: [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
• SMILES: COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OC(=O)c3nnn(-c4cc(OC)ccc4OC)c3C)c2C)c1
• InChI: InChI=1S/C34H37N7O7/c1-19-30(36-38-40(19)25-17-22(44-6)11-14-28(25)46-8)32(42)35-24-16-21(34(3,4)5)10-13-27(24)48-33(43)31-20(2)41(39-37-31)26-18-23(45-7)12-15-29(26)47-9/h10-18H,1-9H3,(H,35,42)
• InChIKey: RLRSGULKLSAXMT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 153.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?

The IUPAC name of [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate (CID 169247962) is [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate.

What is the SMILES notation for [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?

The canonical SMILES for [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate is COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OC(=O)c3nnn(-c4cc(OC)ccc4OC)c3C)c2C)c1.

What is the InChIKey of [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?

The InChIKey is RLRSGULKLSAXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O7/c1-19-30(36-38-40(19)25-17-22(44-6)11-14-28(25)46-8)32(42)35-24-16-21(34(3,4)5)10-13-27(24)48-33(43)31-20(2)41(39-37-31)26-18-23(45-7)12-15-29(26)47-9/h10-18H,1-9H3,(H,35,42).

What are the key properties of [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate?

[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 655.71 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 169247962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).