1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde

C16H10FN3O3 — CID 94937536

IUPAC1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1
InChIInChI=1S/C16H10FN3O3/c17-11-3-1-2-10(6-11)16-13(8-21)18-19-20(16)12-4-5-14-15(7-12)23-9-22-14/h1-8H,9H2
InChIKeyVQVHYOLROVOFNV-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.61
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde

1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 94937536) has the molecular formula C16H10FN3O3 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
PubChem CID94937536
Molecular FormulaC16H10FN3O3
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1
InChIInChI=1S/C16H10FN3O3/c17-11-3-1-2-10(6-11)16-13(8-21)18-19-20(16)12-4-5-14-15(7-12)23-9-22-14/h1-8H,9H2
InChIKeyVQVHYOLROVOFNV-UHFFFAOYSA-N
XLogP2.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.61
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-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
1-(3-chlorophenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82200370
3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
CID 94937799
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-cyclohexyltriazole-4-carbaldehyde
CID 82196917
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607
5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde (CID 94937536) is 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is VQVHYOLROVOFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3/c17-11-3-1-2-10(6-11)16-13(8-21)18-19-20(16)12-4-5-14-15(7-12)23-9-22-14/h1-8H,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde?
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 311.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94937536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).