2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

C20H19F3N4O2 — CID 163216367

IUPAC2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESCCN(CC)c1nc(-c2ccccc2C=O)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2/c1-3-26(4-2)19-24-18(17-8-6-5-7-14(17)13-28)25-27(19)15-9-11-16(12-10-15)29-20(21,22)23/h5-13H,3-4H2,1-2H3
InChIKeyHRMCFQILETZTST-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.49
Rot. Bonds7

About 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 163216367) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID163216367
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESCCN(CC)c1nc(-c2ccccc2C=O)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O2/c1-3-26(4-2)19-24-18(17-8-6-5-7-14(17)13-28)25-27(19)15-9-11-16(12-10-15)29-20(21,22)23/h5-13H,3-4H2,1-2H3
InChIKeyHRMCFQILETZTST-UHFFFAOYSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (CID 163216367) is 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is CCN(CC)c1nc(-c2ccccc2C=O)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is HRMCFQILETZTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-3-26(4-2)19-24-18(17-8-6-5-7-14(17)13-28)25-27(19)15-9-11-16(12-10-15)29-20(21,22)23/h5-13H,3-4H2,1-2H3.
What are the key properties of 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 404.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 163216367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).