1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde

C7H8F3N3O — CID 82206998

IUPAC1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCC(C)n1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-4(2)13-6(7(8,9)10)5(3-14)11-12-13/h3-4H,1-2H3
InChIKeyCQKJOFRIICAUQH-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.69
Rot. Bonds2

About 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde

1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82206998) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82206998
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCC(C)n1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c1-4(2)13-6(7(8,9)10)5(3-14)11-12-13/h3-4H,1-2H3
InChIKeyCQKJOFRIICAUQH-UHFFFAOYSA-N
XLogP1.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.69
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-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82206998) is 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde is CC(C)n1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is CQKJOFRIICAUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-4(2)13-6(7(8,9)10)5(3-14)11-12-13/h3-4H,1-2H3.
What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 207.16 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82206998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).