3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde

C18H15F3N4O2 — CID 143921052

IUPAC3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde
SMILESC[C@H](Oc1cccnc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C18H15F3N4O2/c1-11(27-15-8-5-9-22-14(15)10-26)16-23-24-17(25(16)2)12-6-3-4-7-13(12)18(19,20)21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyZAVYACBNWGDELY-NSHDSACASA-N
MW376.34 g/mol
LogP3.85
Rot. Bonds5

About 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde

3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde (PubChem CID 143921052) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde
PubChem CID143921052
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde
SMILESC[C@H](Oc1cccnc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C18H15F3N4O2/c1-11(27-15-8-5-9-22-14(15)10-26)16-23-24-17(25(16)2)12-6-3-4-7-13(12)18(19,20)21/h3-11H,1-2H3/t11-/m0/s1
InChIKeyZAVYACBNWGDELY-NSHDSACASA-N
XLogP3.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.85
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 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde?
The IUPAC name of 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde (CID 143921052) is 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde.
What is the SMILES notation for 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde?
The canonical SMILES for 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde is C[C@H](Oc1cccnc1C=O)c1nnc(-c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde?
The InChIKey is ZAVYACBNWGDELY-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-11(27-15-8-5-9-22-14(15)10-26)16-23-24-17(25(16)2)12-6-3-4-7-13(12)18(19,20)21/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde?
3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde has a molecular weight of 376.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethoxy]pyridine-2-carbaldehyde is sourced from PubChem (CID 143921052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).