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

C8H9F3N4O — CID 83895930

IUPAC5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nnc(NC2CC2)n1CC(F)(F)F
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)4-15-6(3-16)13-14-7(15)12-5-1-2-5/h3,5H,1-2,4H2,(H,12,14)
InChIKeyXFRHQSDKMKCMPH-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.23
Rot. Bonds4

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

5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83895930) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83895930
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nnc(NC2CC2)n1CC(F)(F)F
InChIInChI=1S/C8H9F3N4O/c9-8(10,11)4-15-6(3-16)13-14-7(15)12-5-1-2-5/h3,5H,1-2,4H2,(H,12,14)
InChIKeyXFRHQSDKMKCMPH-UHFFFAOYSA-N
XLogP1.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83895930) is 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1nnc(NC2CC2)n1CC(F)(F)F.
What is the InChIKey of 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is XFRHQSDKMKCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c9-8(10,11)4-15-6(3-16)13-14-7(15)12-5-1-2-5/h3,5H,1-2,4H2,(H,12,14).
What are the key properties of 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 234.18 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83895930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).