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

C7H8F3N3O2 — CID 83891014

IUPAC5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6-12-11-5(3-14)13(6)4-7(8,9)10/h3H,2,4H2,1H3
InChIKeyVDRPDDABQKYHAE-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.05
Rot. Bonds4

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

5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83891014) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID83891014
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde
SMILESCCOc1nnc(C=O)n1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6-12-11-5(3-14)13(6)4-7(8,9)10/h3H,2,4H2,1H3
InChIKeyVDRPDDABQKYHAE-UHFFFAOYSA-N
XLogP1.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-4H-1,2,4-triazole-3-carbaldehyde
CID 55253659
3-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 58764215
1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carbaldehyde
CID 84033070
4-(2,2,2-Trifluoroethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 83875032
4-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 97617301
4-(Difluoromethyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 140987706
2-[5-Methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetaldehyde
CID 144219842
5-(Difluoromethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-carbaldehyde
CID 168206336
5-(Difluoromethyl)-4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 168206408
5-(Difluoromethyl)-1-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 66523147
Ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 83231335
Ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231345

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde (CID 83891014) is 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is CCOc1nnc(C=O)n1CC(F)(F)F.
What is the InChIKey of 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is VDRPDDABQKYHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-2-15-6-12-11-5(3-14)13(6)4-7(8,9)10/h3H,2,4H2,1H3.
What are the key properties of 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde?
5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 223.15 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83891014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).