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

C15H10F3N5O2 — CID 137482082

IUPAC3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESCc1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C15H10F3N5O2/c1-9-20-21-13(25-9)2-3-23-8-19-14(22-23)11-4-10(7-24)5-12(6-11)15(16,17)18/h2-8H,1H3/b3-2-
InChIKeyBZVPZJLASDFCGT-IHWYPQMZSA-N
MW349.27 g/mol
LogP3.10
Rot. Bonds4

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

3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (PubChem CID 137482082) has the molecular formula C15H10F3N5O2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
PubChem CID137482082
Molecular FormulaC15H10F3N5O2
Molecular Weight349.27 g/mol
Exact Mass349.08
IUPAC Name3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
SMILESCc1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C15H10F3N5O2/c1-9-20-21-13(25-9)2-3-23-8-19-14(22-23)11-4-10(7-24)5-12(6-11)15(16,17)18/h2-8H,1H3/b3-2-
InChIKeyBZVPZJLASDFCGT-IHWYPQMZSA-N
XLogP3.10
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.10
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-methyl-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-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde (CID 137482082) is 3-[1-[(Z)-2-(5-methyl-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-methyl-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-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is Cc1nnc(/C=C\n2cnc(-c3cc(C=O)cc(C(F)(F)F)c3)n2)o1.
What is the InChIKey of 3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is BZVPZJLASDFCGT-IHWYPQMZSA-N. The full InChI is InChI=1S/C15H10F3N5O2/c1-9-20-21-13(25-9)2-3-23-8-19-14(22-23)11-4-10(7-24)5-12(6-11)15(16,17)18/h2-8H,1H3/b3-2-.
What are the key properties of 3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde?
3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 349.27 g/mol, XLogP of 3.10, 4 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-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 137482082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).