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

C15H19N3O2 — CID 82208267

IUPAC5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1CCC(C)C
InChIInChI=1S/C15H19N3O2/c1-11(2)8-9-18-15(13(10-19)16-17-18)12-6-4-5-7-14(12)20-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJVUUAKVQRFAAPE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.81
Rot. Bonds6

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

5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 82208267) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
PubChem CID82208267
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCOc1ccccc1-c1c(C=O)nnn1CCC(C)C
InChIInChI=1S/C15H19N3O2/c1-11(2)8-9-18-15(13(10-19)16-17-18)12-6-4-5-7-14(12)20-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJVUUAKVQRFAAPE-UHFFFAOYSA-N
XLogP2.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
5-(2-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 82211058
5-(2-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83910426
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde (CID 82208267) is 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde is COc1ccccc1-c1c(C=O)nnn1CCC(C)C.
What is the InChIKey of 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is JVUUAKVQRFAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)8-9-18-15(13(10-19)16-17-18)12-6-4-5-7-14(12)20-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde?
5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 273.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).