3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde

C17H14F3N5O2 — CID 137482091

IUPAC3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESCC(C)c1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C17H14F3N5O2/c1-10(2)16-23-22-14(27-16)3-4-25-9-21-15(24-25)12-5-11(8-26)6-13(7-12)17(18,19)20/h3-10H,1-2H3/b4-3-
InChIKeyVLDKVILEYVVEST-ARJAWSKDSA-N
MW377.33 g/mol
LogP3.91
Rot. Bonds5

About 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde

3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 137482091) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
PubChem CID137482091
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESCC(C)c1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C17H14F3N5O2/c1-10(2)16-23-22-14(27-16)3-4-25-9-21-15(24-25)12-5-11(8-26)6-13(7-12)17(18,19)20/h3-10H,1-2H3/b4-3-
InChIKeyVLDKVILEYVVEST-ARJAWSKDSA-N
XLogP3.91
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (CID 137482091) is 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is CC(C)c1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1.
What is the InChIKey of 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is VLDKVILEYVVEST-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-10(2)16-23-22-14(27-16)3-4-25-9-21-15(24-25)12-5-11(8-26)6-13(7-12)17(18,19)20/h3-10H,1-2H3/b4-3-.
What are the key properties of 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 377.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 137482091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).