5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde

C14H15N3O2 — CID 82196251

IUPAC5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C14H15N3O2/c1-19-12-7-5-11(6-8-12)17-14(10-3-2-4-10)13(9-18)15-16-17/h5-10H,2-4H2,1H3
InChIKeyGACBIRJXHGDXDY-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.36
Rot. Bonds4

About 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde

5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82196251) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID82196251
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1ccc(-n2nnc(C=O)c2C2CCC2)cc1
InChIInChI=1S/C14H15N3O2/c1-19-12-7-5-11(6-8-12)17-14(10-3-2-4-10)13(9-18)15-16-17/h5-10H,2-4H2,1H3
InChIKeyGACBIRJXHGDXDY-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.36
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-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-cyclobutyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 82197907
5-cyclobutyl-1-[4-(dimethylamino)phenyl]triazole-4-carbaldehyde
CID 82199682
5-cyclohexyl-1-(2,4-dimethoxyphenyl)triazole-4-carbaldehyde
CID 94938164
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201
2-[4-(5-cyclohexyl-4-formyltriazol-1-yl)phenyl]acetic acid
CID 94935933
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
1-(4-chloro-2-methoxy-5-methylphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 94937951
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
5-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937033

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde (CID 82196251) is 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde is COc1ccc(-n2nnc(C=O)c2C2CCC2)cc1.
What is the InChIKey of 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is GACBIRJXHGDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-12-7-5-11(6-8-12)17-14(10-3-2-4-10)13(9-18)15-16-17/h5-10H,2-4H2,1H3.
What are the key properties of 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde?
5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 257.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(4-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).