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

C9H14F3N3 — CID 69383139

IUPAC1-butyl-4-ethyl-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(CC)c1C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-3-5-6-15-8(9(10,11)12)7(4-2)13-14-15/h3-6H2,1-2H3
InChIKeyXUUVFWZEGKJCJG-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.66
Rot. Bonds4

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

1-butyl-4-ethyl-5-(trifluoromethyl)triazole (PubChem CID 69383139) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1-butyl-4-ethyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-butyl-4-ethyl-5-(trifluoromethyl)triazole
PubChem CID69383139
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name1-butyl-4-ethyl-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(CC)c1C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-3-5-6-15-8(9(10,11)12)7(4-2)13-14-15/h3-6H2,1-2H3
InChIKeyXUUVFWZEGKJCJG-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-5-(trifluoromethyl)triazole?
The IUPAC name of 1-butyl-4-ethyl-5-(trifluoromethyl)triazole (CID 69383139) is 1-butyl-4-ethyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-butyl-4-ethyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-butyl-4-ethyl-5-(trifluoromethyl)triazole is CCCCn1nnc(CC)c1C(F)(F)F.
What is the InChIKey of 1-butyl-4-ethyl-5-(trifluoromethyl)triazole?
The InChIKey is XUUVFWZEGKJCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-3-5-6-15-8(9(10,11)12)7(4-2)13-14-15/h3-6H2,1-2H3.
What are the key properties of 1-butyl-4-ethyl-5-(trifluoromethyl)triazole?
1-butyl-4-ethyl-5-(trifluoromethyl)triazole has a molecular weight of 221.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69383139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).