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

C6H6F3N3 — CID 141182619

IUPAC1-prop-2-enyl-4-(trifluoromethyl)triazole
SMILESC=CCn1cc(C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3/c1-2-3-12-4-5(10-11-12)6(7,8)9/h2,4H,1,3H2
InChIKeyITLQPIKQMIYPHI-UHFFFAOYSA-N
MW177.13 g/mol
LogP1.48
Rot. Bonds2

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

1-prop-2-enyl-4-(trifluoromethyl)triazole (PubChem CID 141182619) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is 1-prop-2-enyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-prop-2-enyl-4-(trifluoromethyl)triazole
PubChem CID141182619
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name1-prop-2-enyl-4-(trifluoromethyl)triazole
SMILESC=CCn1cc(C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3/c1-2-3-12-4-5(10-11-12)6(7,8)9/h2,4H,1,3H2
InChIKeyITLQPIKQMIYPHI-UHFFFAOYSA-N
XLogP1.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-4-(trifluoromethyl)triazole?
The IUPAC name of 1-prop-2-enyl-4-(trifluoromethyl)triazole (CID 141182619) is 1-prop-2-enyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-prop-2-enyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-prop-2-enyl-4-(trifluoromethyl)triazole is C=CCn1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-prop-2-enyl-4-(trifluoromethyl)triazole?
The InChIKey is ITLQPIKQMIYPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3/c1-2-3-12-4-5(10-11-12)6(7,8)9/h2,4H,1,3H2.
What are the key properties of 1-prop-2-enyl-4-(trifluoromethyl)triazole?
1-prop-2-enyl-4-(trifluoromethyl)triazole has a molecular weight of 177.13 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 141182619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).