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

C8H10F3N3O2 — CID 83897490

IUPAC5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)Oc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-5(2)16-7-13-12-6(3-15)14(7)4-8(9,10)11/h3,5H,4H2,1-2H3
InChIKeyOPUYYCPQMMCJRF-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.44
Rot. Bonds4

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

5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83897490) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83897490
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)Oc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-5(2)16-7-13-12-6(3-15)14(7)4-8(9,10)11/h3,5H,4H2,1-2H3
InChIKeyOPUYYCPQMMCJRF-UHFFFAOYSA-N
XLogP1.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.44
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-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83897490) is 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is CC(C)Oc1nnc(C=O)n1CC(F)(F)F.
What is the InChIKey of 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is OPUYYCPQMMCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-5(2)16-7-13-12-6(3-15)14(7)4-8(9,10)11/h3,5H,4H2,1-2H3.
What are the key properties of 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 237.18 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83897490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).