1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde

C7H6F3N3O — CID 82204674

IUPAC1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESC=CCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h2,4H,1,3H2
InChIKeyJFBDWTNIZVYNJB-UHFFFAOYSA-N
MW205.14 g/mol
LogP1.30
Rot. Bonds3

About 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde

1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82204674) has the molecular formula C7H6F3N3O and a molecular weight of 205.14 g/mol. Its IUPAC name is 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82204674
Molecular FormulaC7H6F3N3O
Molecular Weight205.14 g/mol
Exact Mass205.05
IUPAC Name1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESC=CCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h2,4H,1,3H2
InChIKeyJFBDWTNIZVYNJB-UHFFFAOYSA-N
XLogP1.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82204674) is 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde is C=CCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is JFBDWTNIZVYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h2,4H,1,3H2.
What are the key properties of 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 205.14 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).