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

C18H11F3N6O2 — CID 139532785

IUPAC4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nnn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)cc1
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)17-22-15(25-29-17)13-5-1-11(2-6-13)9-27-24-16(23-26-27)14-7-3-12(10-28)4-8-14/h1-8,10H,9H2
InChIKeyQSYUIXVQDZSDQS-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.27
Rot. Bonds5

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

4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde (PubChem CID 139532785) has the molecular formula C18H11F3N6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde
PubChem CID139532785
Molecular FormulaC18H11F3N6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC Name4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nnn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)cc1
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)17-22-15(25-29-17)13-5-1-11(2-6-13)9-27-24-16(23-26-27)14-7-3-12(10-28)4-8-14/h1-8,10H,9H2
InChIKeyQSYUIXVQDZSDQS-UHFFFAOYSA-N
XLogP3.27
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-2-carbaldehyde
CID 139532705
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
CID 139532702
3-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;formamide
CID 175454941
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde?
The IUPAC name of 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde (CID 139532785) is 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde.
What is the SMILES notation for 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde?
The canonical SMILES for 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde is O=Cc1ccc(-c2nnn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde?
The InChIKey is QSYUIXVQDZSDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2/c19-18(20,21)17-22-15(25-29-17)13-5-1-11(2-6-13)9-27-24-16(23-26-27)14-7-3-12(10-28)4-8-14/h1-8,10H,9H2.
What are the key properties of 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde?
4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde has a molecular weight of 400.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazol-5-yl]benzaldehyde is sourced from PubChem (CID 139532785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).