5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde

C5H4F2IN3O — CID 87819671

IUPAC5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(C(F)F)nn1CI
InChIInChI=1S/C5H4F2IN3O/c6-4(7)5-9-3(1-12)11(2-8)10-5/h1,4H,2H2
InChIKeyZVNDDEOUEPZNDD-UHFFFAOYSA-N
MW287.01 g/mol
LogP1.42
Rot. Bonds3

About 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde

5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 87819671) has the molecular formula C5H4F2IN3O and a molecular weight of 287.01 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID87819671
Molecular FormulaC5H4F2IN3O
Molecular Weight287.01 g/mol
Exact Mass286.94
IUPAC Name5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nc(C(F)F)nn1CI
InChIInChI=1S/C5H4F2IN3O/c6-4(7)5-9-3(1-12)11(2-8)10-5/h1,4H,2H2
InChIKeyZVNDDEOUEPZNDD-UHFFFAOYSA-N
XLogP1.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.01
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde (CID 87819671) is 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1nc(C(F)F)nn1CI.
What is the InChIKey of 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is ZVNDDEOUEPZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2IN3O/c6-4(7)5-9-3(1-12)11(2-8)10-5/h1,4H,2H2.
What are the key properties of 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde?
5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 287.01 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(iodomethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 87819671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).