5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde

C9H6FN3O — CID 82377894

IUPAC5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde
SMILESO=Cc1n[nH]nc1-c1cccc(F)c1
InChIInChI=1S/C9H6FN3O/c10-7-3-1-2-6(4-7)9-8(5-14)11-13-12-9/h1-5H,(H,11,12,13)
InChIKeyRCQITXPRYIPCFG-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.42
Rot. Bonds2

About 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde

5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde (PubChem CID 82377894) has the molecular formula C9H6FN3O and a molecular weight of 191.16 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde
PubChem CID82377894
Molecular FormulaC9H6FN3O
Molecular Weight191.16 g/mol
Exact Mass191.05
IUPAC Name5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde
SMILESO=Cc1n[nH]nc1-c1cccc(F)c1
InChIInChI=1S/C9H6FN3O/c10-7-3-1-2-6(4-7)9-8(5-14)11-13-12-9/h1-5H,(H,11,12,13)
InChIKeyRCQITXPRYIPCFG-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde (CID 82377894) is 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde is O=Cc1n[nH]nc1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde?
The InChIKey is RCQITXPRYIPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c10-7-3-1-2-6(4-7)9-8(5-14)11-13-12-9/h1-5H,(H,11,12,13).
What are the key properties of 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde?
5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde has a molecular weight of 191.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2H-triazole-4-carbaldehyde is sourced from PubChem (CID 82377894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).