2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde

C7H10FN3O — CID 84654026

IUPAC2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)CCn1ncnc1C=O
InChIInChI=1S/C7H10FN3O/c1-6(8)2-3-11-7(4-12)9-5-10-11/h4-6H,2-3H2,1H3
InChIKeyOOVXOJNCJJBOTG-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.84
Rot. Bonds4

About 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde

2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 84654026) has the molecular formula C7H10FN3O and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID84654026
Molecular FormulaC7H10FN3O
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)CCn1ncnc1C=O
InChIInChI=1S/C7H10FN3O/c1-6(8)2-3-11-7(4-12)9-5-10-11/h4-6H,2-3H2,1H3
InChIKeyOOVXOJNCJJBOTG-UHFFFAOYSA-N
XLogP0.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde (CID 84654026) is 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde is CC(F)CCn1ncnc1C=O.
What is the InChIKey of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is OOVXOJNCJJBOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O/c1-6(8)2-3-11-7(4-12)9-5-10-11/h4-6H,2-3H2,1H3.
What are the key properties of 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde?
2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 171.18 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobutyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 84654026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).