1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde

C7H8F3N3O — CID 82205083

IUPAC1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h4H,2-3H2,1H3
InChIKeyHZNUIRUOYPCBSE-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.52
Rot. Bonds3

About 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde

1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82205083) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82205083
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h4H,2-3H2,1H3
InChIKeyHZNUIRUOYPCBSE-UHFFFAOYSA-N
XLogP1.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82205083) is 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde is CCCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is HZNUIRUOYPCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-2-3-13-6(7(8,9)10)5(4-14)11-12-13/h4H,2-3H2,1H3.
What are the key properties of 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 207.15 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).