5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde

C14H17N3O2 — CID 82208619

IUPAC5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCOc1cccc(-c2c(C=O)nnn2CC(C)C)c1
InChIInChI=1S/C14H17N3O2/c1-10(2)8-17-14(13(9-18)15-16-17)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3
InChIKeyNGINTZAXDKZSQD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.42
Rot. Bonds5

About 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde

5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde (PubChem CID 82208619) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
PubChem CID82208619
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
SMILESCOc1cccc(-c2c(C=O)nnn2CC(C)C)c1
InChIInChI=1S/C14H17N3O2/c1-10(2)8-17-14(13(9-18)15-16-17)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3
InChIKeyNGINTZAXDKZSQD-UHFFFAOYSA-N
XLogP2.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
CID 82206461
[5-(3-methoxyphenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208617
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
4-(3-methoxyphenyl)-1,2-oxazole-3-carbaldehyde
CID 105423012
4-(chloromethyl)-6-(3-methoxyphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82447397
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629
1-ethyl-5-pyridin-3-yltriazole-4-carbaldehyde
CID 82207352
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde (CID 82208619) is 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde is COc1cccc(-c2c(C=O)nnn2CC(C)C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
The InChIKey is NGINTZAXDKZSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(2)8-17-14(13(9-18)15-16-17)11-5-4-6-12(7-11)19-3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde?
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).