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

C14H12N4O2 — CID 66214186

IUPAC1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2nc(Cn3cc(C=O)nn3)co2)cc1
InChIInChI=1S/C14H12N4O2/c1-10-2-4-11(5-3-10)14-15-13(9-20-14)7-18-6-12(8-19)16-17-18/h2-6,8-9H,7H2,1H3
InChIKeyVBVVJGWRGLCFGZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.10
Rot. Bonds4

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

1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde (PubChem CID 66214186) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde
PubChem CID66214186
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2nc(Cn3cc(C=O)nn3)co2)cc1
InChIInChI=1S/C14H12N4O2/c1-10-2-4-11(5-3-10)14-15-13(9-20-14)7-18-6-12(8-19)16-17-18/h2-6,8-9H,7H2,1H3
InChIKeyVBVVJGWRGLCFGZ-UHFFFAOYSA-N
XLogP2.10
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carbaldehyde
CID 66214365
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66215802
1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62059606
1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazole-4-carbaldehyde
CID 66215800
2-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461356
4-[[4-(2-bromoethyl)triazol-1-yl]methyl]-2-(4-chlorophenyl)-1,3-oxazole
CID 62396009
4-(bromomethyl)-2-(4-methylphenyl)-1,3-oxazole
CID 79021813
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]azetidin-3-ol
CID 55169599
2-(4-methoxyphenyl)-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 69424980
2-(4-methylphenyl)-N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 58120099
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-ol
CID 80703344

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde (CID 66214186) is 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde is Cc1ccc(-c2nc(Cn3cc(C=O)nn3)co2)cc1.
What is the InChIKey of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is VBVVJGWRGLCFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-10-2-4-11(5-3-10)14-15-13(9-20-14)7-18-6-12(8-19)16-17-18/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde?
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 268.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).