[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate

C26H27N5O8 — CID 175931169

About [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate

[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate (PubChem CID 175931169) has the molecular formula C26H27N5O8 and a molecular weight of 537.53 g/mol. Its IUPAC name is [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate.

Molecular Properties

• Compound Name: [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate
• PubChem CID: 175931169
• Molecular Formula: C26H27N5O8
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.19
• IUPAC Name: [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate
• SMILES: Cn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(C3CC3)n2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H27N5O8/c1-30-21(15-36-26(33)37-19-11-9-18(10-12-19)31(34)35)24(28-29-30)20-13-14-22(23(27-20)16-7-8-16)38-39-25(32)17-5-3-2-4-6-17/h9-14,16-17H,2-8,15H2,1H3
• InChIKey: CFQMFOSUTBBEGY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?

The IUPAC name of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate (CID 175931169) is [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate.

What is the SMILES notation for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?

The canonical SMILES for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate is Cn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(C3CC3)n2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?

The InChIKey is CFQMFOSUTBBEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O8/c1-30-21(15-36-26(33)37-19-11-9-18(10-12-19)31(34)35)24(28-29-30)20-13-14-22(23(27-20)16-7-8-16)38-39-25(32)17-5-3-2-4-6-17/h9-14,16-17H,2-8,15H2,1H3.

What are the key properties of [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate?

[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate has a molecular weight of 537.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate is sourced from PubChem (CID 175931169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).