5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole

C25H36N4O2 — CID 18739564

IUPAC5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILES[C-]#[N+]C(COOCC)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C25H36N4O2/c1-7-30-31-15-23(26-6)22(14-21-18(4)12-17(3)13-19(21)5)25-27-24(28-29-25)20-10-8-16(2)9-11-20/h8-11,17-19,21-23H,7,12-15H2,1-5H3,(H,27,28,29)
InChIKeyHJTFMQFJVWFDRQ-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.83
Rot. Bonds9

About 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole

5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 18739564) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID18739564
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
SMILES[C-]#[N+]C(COOCC)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C25H36N4O2/c1-7-30-31-15-23(26-6)22(14-21-18(4)12-17(3)13-19(21)5)25-27-24(28-29-25)20-10-8-16(2)9-11-20/h8-11,17-19,21-23H,7,12-15H2,1-5H3,(H,27,28,29)
InChIKeyHJTFMQFJVWFDRQ-UHFFFAOYSA-N
XLogP5.83
TPSA64.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole (CID 18739564) is 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole is [C-]#[N+]C(COOCC)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is HJTFMQFJVWFDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-7-30-31-15-23(26-6)22(14-21-18(4)12-17(3)13-19(21)5)25-27-24(28-29-25)20-10-8-16(2)9-11-20/h8-11,17-19,21-23H,7,12-15H2,1-5H3,(H,27,28,29).
What are the key properties of 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole?
5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 424.59 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 18739564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).