5-fluoro-1-propyl-4-(trichloromethyl)triazole

C6H7Cl3FN3 — CID 69385140

IUPAC5-fluoro-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C6H7Cl3FN3/c1-2-3-13-5(10)4(11-12-13)6(7,8)9/h2-3H2,1H3
InChIKeyMZCVBNCYXBRYLO-UHFFFAOYSA-N
MW246.50 g/mol
LogP2.65
Rot. Bonds2

About 5-fluoro-1-propyl-4-(trichloromethyl)triazole

5-fluoro-1-propyl-4-(trichloromethyl)triazole (PubChem CID 69385140) has the molecular formula C6H7Cl3FN3 and a molecular weight of 246.50 g/mol. Its IUPAC name is 5-fluoro-1-propyl-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name5-fluoro-1-propyl-4-(trichloromethyl)triazole
PubChem CID69385140
Molecular FormulaC6H7Cl3FN3
Molecular Weight246.50 g/mol
Exact Mass244.97
IUPAC Name5-fluoro-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C6H7Cl3FN3/c1-2-3-13-5(10)4(11-12-13)6(7,8)9/h2-3H2,1H3
InChIKeyMZCVBNCYXBRYLO-UHFFFAOYSA-N
XLogP2.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-propyl-4-(trichloromethyl)triazole?
The IUPAC name of 5-fluoro-1-propyl-4-(trichloromethyl)triazole (CID 69385140) is 5-fluoro-1-propyl-4-(trichloromethyl)triazole.
What is the SMILES notation for 5-fluoro-1-propyl-4-(trichloromethyl)triazole?
The canonical SMILES for 5-fluoro-1-propyl-4-(trichloromethyl)triazole is CCCn1nnc(C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 5-fluoro-1-propyl-4-(trichloromethyl)triazole?
The InChIKey is MZCVBNCYXBRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3FN3/c1-2-3-13-5(10)4(11-12-13)6(7,8)9/h2-3H2,1H3.
What are the key properties of 5-fluoro-1-propyl-4-(trichloromethyl)triazole?
5-fluoro-1-propyl-4-(trichloromethyl)triazole has a molecular weight of 246.50 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-propyl-4-(trichloromethyl)triazole is sourced from PubChem (CID 69385140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).