5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

C7H9F3N4O — CID 83890419

IUPAC5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCN(C)c1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O/c1-13(2)6-12-11-5(3-15)14(6)4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyHDKCNDZKNCUAPC-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.72
Rot. Bonds3

About 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde

5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83890419) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83890419
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCN(C)c1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C7H9F3N4O/c1-13(2)6-12-11-5(3-15)14(6)4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyHDKCNDZKNCUAPC-UHFFFAOYSA-N
XLogP0.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83890419) is 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is CN(C)c1nnc(C=O)n1CC(F)(F)F.
What is the InChIKey of 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is HDKCNDZKNCUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-13(2)6-12-11-5(3-15)14(6)4-7(8,9)10/h3H,4H2,1-2H3.
What are the key properties of 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).