1-ethyl-5-fluoro-4-(trifluoromethyl)triazole

C5H5F4N3 — CID 69381685

IUPAC1-ethyl-5-fluoro-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1F
InChIInChI=1S/C5H5F4N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3
InChIKeyHVNVKQSPTLZUNV-UHFFFAOYSA-N
MW183.11 g/mol
LogP1.46
Rot. Bonds1

About 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole

1-ethyl-5-fluoro-4-(trifluoromethyl)triazole (PubChem CID 69381685) has the molecular formula C5H5F4N3 and a molecular weight of 183.11 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-4-(trifluoromethyl)triazole
PubChem CID69381685
Molecular FormulaC5H5F4N3
Molecular Weight183.11 g/mol
Exact Mass183.04
IUPAC Name1-ethyl-5-fluoro-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1F
InChIInChI=1S/C5H5F4N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3
InChIKeyHVNVKQSPTLZUNV-UHFFFAOYSA-N
XLogP1.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole?
The IUPAC name of 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole (CID 69381685) is 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole is CCn1nnc(C(F)(F)F)c1F.
What is the InChIKey of 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole?
The InChIKey is HVNVKQSPTLZUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F4N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3.
What are the key properties of 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole?
1-ethyl-5-fluoro-4-(trifluoromethyl)triazole has a molecular weight of 183.11 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69381685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).