3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde

C14H9F3N4O2 — CID 137407870

IUPAC3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)13-19-12(20-23-13)10-3-1-9(2-4-10)6-21-8-18-5-11(21)7-22/h1-5,7-8H,6H2
InChIKeyLVAONCDCQVSLJQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.81
Rot. Bonds4

About 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde

3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde (PubChem CID 137407870) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde
PubChem CID137407870
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)13-19-12(20-23-13)10-3-1-9(2-4-10)6-21-8-18-5-11(21)7-22/h1-5,7-8H,6H2
InChIKeyLVAONCDCQVSLJQ-UHFFFAOYSA-N
XLogP2.81
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.81
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-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde (CID 137407870) is 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde is O=Cc1cncn1Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde?
The InChIKey is LVAONCDCQVSLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c15-14(16,17)13-19-12(20-23-13)10-3-1-9(2-4-10)6-21-8-18-5-11(21)7-22/h1-5,7-8H,6H2.
What are the key properties of 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde?
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde has a molecular weight of 322.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 137407870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).