1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde

C17H18N4O2 — CID 94946024

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2Cc2c(C)noc2C)cc1C
InChIInChI=1S/C17H18N4O2/c1-10-5-6-14(7-11(10)2)17-16(9-22)18-20-21(17)8-15-12(3)19-23-13(15)4/h5-7,9H,8H2,1-4H3
InChIKeyPLRDTZBMODFKQN-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.03
Rot. Bonds4

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 94946024) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID94946024
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCc1ccc(-c2c(C=O)nnn2Cc2c(C)noc2C)cc1C
InChIInChI=1S/C17H18N4O2/c1-10-5-6-14(7-11(10)2)17-16(9-22)18-20-21(17)8-15-12(3)19-23-13(15)4/h5-7,9H,8H2,1-4H3
InChIKeyPLRDTZBMODFKQN-UHFFFAOYSA-N
XLogP3.03
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.03
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

5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carbonitrile
CID 94946038
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
5-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82221086
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]aniline
CID 82210552
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62055899
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210709
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(phenoxymethyl)triazol-4-yl]methanamine
CID 94946059

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde (CID 94946024) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde is Cc1ccc(-c2c(C=O)nnn2Cc2c(C)noc2C)cc1C.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is PLRDTZBMODFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-5-6-14(7-11(10)2)17-16(9-22)18-20-21(17)8-15-12(3)19-23-13(15)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 310.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94946024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).