6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C15H14N4O2 — CID 18725143

IUPAC6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCOOCc1cn2[nH]c(-c3cccc(C)c3)nc2c1C#N
InChIInChI=1S/C15H14N4O2/c1-10-4-3-5-11(6-10)14-17-15-13(7-16)12(9-21-20-2)8-19(15)18-14/h3-6,8H,9H2,1-2H3,(H,17,18)
InChIKeyBNHASHSMAUBNDC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.59
Rot. Bonds4

About 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 18725143) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID18725143
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCOOCc1cn2[nH]c(-c3cccc(C)c3)nc2c1C#N
InChIInChI=1S/C15H14N4O2/c1-10-4-3-5-11(6-10)14-17-15-13(7-16)12(9-21-20-2)8-19(15)18-14/h3-6,8H,9H2,1-2H3,(H,17,18)
InChIKeyBNHASHSMAUBNDC-UHFFFAOYSA-N
XLogP2.59
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 18725143) is 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is COOCc1cn2[nH]c(-c3cccc(C)c3)nc2c1C#N.
What is the InChIKey of 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is BNHASHSMAUBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-4-3-5-11(6-10)14-17-15-13(7-16)12(9-21-20-2)8-19(15)18-14/h3-6,8H,9H2,1-2H3,(H,17,18).
What are the key properties of 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylperoxymethyl)-2-(3-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 18725143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).