1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde

C13H11N5O2 — CID 66215802

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2noc(Cn3cc(C=O)nn3)n2)cc1
InChIInChI=1S/C13H11N5O2/c1-9-2-4-10(5-3-9)13-14-12(20-16-13)7-18-6-11(8-19)15-17-18/h2-6,8H,7H2,1H3
InChIKeyDZTWNDYJWYMJBS-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.50
Rot. Bonds4

About 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde (PubChem CID 66215802) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
PubChem CID66215802
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2noc(Cn3cc(C=O)nn3)n2)cc1
InChIInChI=1S/C13H11N5O2/c1-9-2-4-10(5-3-9)13-14-12(20-16-13)7-18-6-11(8-19)15-17-18/h2-6,8H,7H2,1H3
InChIKeyDZTWNDYJWYMJBS-UHFFFAOYSA-N
XLogP1.50
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66216210
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62401112
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 62401990
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde
CID 66214186
10-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
CID 118796680
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62399980
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 24687028
1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carbaldehyde
CID 66215800
[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde (CID 66215802) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde is Cc1ccc(-c2noc(Cn3cc(C=O)nn3)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is DZTWNDYJWYMJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-9-2-4-10(5-3-9)13-14-12(20-16-13)7-18-6-11(8-19)15-17-18/h2-6,8H,7H2,1H3.
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 269.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).