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

C6H7F2N3O — CID 84655111

IUPAC2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)(F)Cn1ncnc1C=O
InChIInChI=1S/C6H7F2N3O/c1-6(7,8)3-11-5(2-12)9-4-10-11/h2,4H,3H2,1H3
InChIKeyHYOMTPVXGUVRNT-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.75
Rot. Bonds3

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

2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 84655111) has the molecular formula C6H7F2N3O and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID84655111
Molecular FormulaC6H7F2N3O
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(F)(F)Cn1ncnc1C=O
InChIInChI=1S/C6H7F2N3O/c1-6(7,8)3-11-5(2-12)9-4-10-11/h2,4H,3H2,1H3
InChIKeyHYOMTPVXGUVRNT-UHFFFAOYSA-N
XLogP0.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.75
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-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde (CID 84655111) is 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde is CC(F)(F)Cn1ncnc1C=O.
What is the InChIKey of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is HYOMTPVXGUVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O/c1-6(7,8)3-11-5(2-12)9-4-10-11/h2,4H,3H2,1H3.
What are the key properties of 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde?
2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 175.14 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 84655111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).