1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate

C33H48N4O4 — CID 101149312

About 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate

1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate (PubChem CID 101149312) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate.

Molecular Properties

• Compound Name: 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate
• PubChem CID: 101149312
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate
• SMILES: COC(=O)C(C#N)C(C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
• InChI: InChI=1S/C33H48N4O4/c1-19-16-23(32(5,6)7)26(24(17-19)33(8,9)10)41-30(39)25(22(18-34)29(38)40-11)28-35-27(36-37-28)20-12-14-21(15-13-20)31(2,3)4/h12-15,19,22-26H,16-17H2,1-11H3,(H,35,36,37)
• InChIKey: MMTMUMXLYRKQLE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate?

The IUPAC name of 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate (CID 101149312) is 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate.

What is the SMILES notation for 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate?

The canonical SMILES for 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate is COC(=O)C(C#N)C(C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C)c1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1.

What is the InChIKey of 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate?

The InChIKey is MMTMUMXLYRKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-19-16-23(32(5,6)7)26(24(17-19)33(8,9)10)41-30(39)25(22(18-34)29(38)40-11)28-35-27(36-37-28)20-12-14-21(15-13-20)31(2,3)4/h12-15,19,22-26H,16-17H2,1-11H3,(H,35,36,37).

What are the key properties of 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate?

1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate has a molecular weight of 564.77 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate is sourced from PubChem (CID 101149312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).