2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C26H16F3N5O2 — CID 167421229

IUPAC2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILES[C-]#[N+]c1ccc(-c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1
InChIInChI=1S/C26H16F3N5O2/c1-30-17-6-7-19(20(11-17)24-32-31-14-33(24)2)16-4-3-5-18(10-16)34-12-22-21(25(34)36)8-15(13-35)9-23(22)26(27,28)29/h3-11,13-14H,12H2,2H3
InChIKeyQFFVYTGTWRBRMI-UHFFFAOYSA-N
MW487.44 g/mol
LogP5.69
Rot. Bonds4

About 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 167421229) has the molecular formula C26H16F3N5O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID167421229
Molecular FormulaC26H16F3N5O2
Molecular Weight487.44 g/mol
Exact Mass487.13
IUPAC Name2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILES[C-]#[N+]c1ccc(-c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1
InChIInChI=1S/C26H16F3N5O2/c1-30-17-6-7-19(20(11-17)24-32-31-14-33(24)2)16-4-3-5-18(10-16)34-12-22-21(25(34)36)8-15(13-35)9-23(22)26(27,28)29/h3-11,13-14H,12H2,2H3
InChIKeyQFFVYTGTWRBRMI-UHFFFAOYSA-N
XLogP5.69
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 167421229) is 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is [C-]#[N+]c1ccc(-c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1.
What is the InChIKey of 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is QFFVYTGTWRBRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O2/c1-30-17-6-7-19(20(11-17)24-32-31-14-33(24)2)16-4-3-5-18(10-16)34-12-22-21(25(34)36)8-15(13-35)9-23(22)26(27,28)29/h3-11,13-14H,12H2,2H3.
What are the key properties of 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 487.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-isocyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 167421229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).