5-butyl-1-[4-(trifluoromethyl)phenyl]triazole

C13H14F3N3 — CID 11507289

IUPAC5-butyl-1-[4-(trifluoromethyl)phenyl]triazole
SMILESCCCCc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-2-3-4-12-9-17-18-19(12)11-7-5-10(6-8-11)13(14,15)16/h5-9H,2-4H2,1H3
InChIKeyPHXZSQYQQURPKJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.63
Rot. Bonds4

About 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole

5-butyl-1-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 11507289) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name5-butyl-1-[4-(trifluoromethyl)phenyl]triazole
PubChem CID11507289
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-butyl-1-[4-(trifluoromethyl)phenyl]triazole
SMILESCCCCc1cnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-2-3-4-12-9-17-18-19(12)11-7-5-10(6-8-11)13(14,15)16/h5-9H,2-4H2,1H3
InChIKeyPHXZSQYQQURPKJ-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole (CID 11507289) is 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole is CCCCc1cnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is PHXZSQYQQURPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-3-4-12-9-17-18-19(12)11-7-5-10(6-8-11)13(14,15)16/h5-9H,2-4H2,1H3.
What are the key properties of 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole?
5-butyl-1-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 269.27 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 11507289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).