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

C6H8FN3O — CID 84650522

IUPAC2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)Cn1ncnc1C=O
InChIInChI=1S/C6H8FN3O/c1-5(7)2-10-6(3-11)8-4-9-10/h3-5H,2H2,1H3
InChIKeyZXVPOJMTWVIVQN-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.45
Rot. Bonds3

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

2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 84650522) has the molecular formula C6H8FN3O and a molecular weight of 157.15 g/mol. Its IUPAC name is 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID84650522
Molecular FormulaC6H8FN3O
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)Cn1ncnc1C=O
InChIInChI=1S/C6H8FN3O/c1-5(7)2-10-6(3-11)8-4-9-10/h3-5H,2H2,1H3
InChIKeyZXVPOJMTWVIVQN-UHFFFAOYSA-N
XLogP0.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.45
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-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde (CID 84650522) is 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde is CC(F)Cn1ncnc1C=O.
What is the InChIKey of 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is ZXVPOJMTWVIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O/c1-5(7)2-10-6(3-11)8-4-9-10/h3-5H,2H2,1H3.
What are the key properties of 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 157.15 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 84650522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).