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

C9H14F3N3 — CID 69382246

IUPAC5-butyl-1-ethyl-4-(trifluoromethyl)triazole
SMILESCCCCc1c(C(F)(F)F)nnn1CC
InChIInChI=1S/C9H14F3N3/c1-3-5-6-7-8(9(10,11)12)13-14-15(7)4-2/h3-6H2,1-2H3
InChIKeyJOQVVHVUDHWDSD-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.66
Rot. Bonds4

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

5-butyl-1-ethyl-4-(trifluoromethyl)triazole (PubChem CID 69382246) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 5-butyl-1-ethyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-butyl-1-ethyl-4-(trifluoromethyl)triazole
PubChem CID69382246
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name5-butyl-1-ethyl-4-(trifluoromethyl)triazole
SMILESCCCCc1c(C(F)(F)F)nnn1CC
InChIInChI=1S/C9H14F3N3/c1-3-5-6-7-8(9(10,11)12)13-14-15(7)4-2/h3-6H2,1-2H3
InChIKeyJOQVVHVUDHWDSD-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 5-butyl-1-ethyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-butyl-1-ethyl-4-(trifluoromethyl)triazole (CID 69382246) is 5-butyl-1-ethyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-butyl-1-ethyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-butyl-1-ethyl-4-(trifluoromethyl)triazole is CCCCc1c(C(F)(F)F)nnn1CC.
What is the InChIKey of 5-butyl-1-ethyl-4-(trifluoromethyl)triazole?
The InChIKey is JOQVVHVUDHWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-3-5-6-7-8(9(10,11)12)13-14-15(7)4-2/h3-6H2,1-2H3.
What are the key properties of 5-butyl-1-ethyl-4-(trifluoromethyl)triazole?
5-butyl-1-ethyl-4-(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 5-butyl-1-ethyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69382246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).