4-tert-butyl-2-(4-fluorophenyl)triazole

C12H14FN3 — CID 170179538

IUPAC4-tert-butyl-2-(4-fluorophenyl)triazole
SMILESCC(C)(C)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3/c1-12(2,3)11-8-14-16(15-11)10-6-4-9(13)5-7-10/h4-8H,1-3H3
InChIKeyVQWWFPDCLMTDTG-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.70
Rot. Bonds1

About 4-tert-butyl-2-(4-fluorophenyl)triazole

4-tert-butyl-2-(4-fluorophenyl)triazole (PubChem CID 170179538) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-fluorophenyl)triazole.

Molecular Properties

Compound Name4-tert-butyl-2-(4-fluorophenyl)triazole
PubChem CID170179538
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name4-tert-butyl-2-(4-fluorophenyl)triazole
SMILESCC(C)(C)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3/c1-12(2,3)11-8-14-16(15-11)10-6-4-9(13)5-7-10/h4-8H,1-3H3
InChIKeyVQWWFPDCLMTDTG-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-fluorophenyl)triazole?
The IUPAC name of 4-tert-butyl-2-(4-fluorophenyl)triazole (CID 170179538) is 4-tert-butyl-2-(4-fluorophenyl)triazole.
What is the SMILES notation for 4-tert-butyl-2-(4-fluorophenyl)triazole?
The canonical SMILES for 4-tert-butyl-2-(4-fluorophenyl)triazole is CC(C)(C)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-tert-butyl-2-(4-fluorophenyl)triazole?
The InChIKey is VQWWFPDCLMTDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-12(2,3)11-8-14-16(15-11)10-6-4-9(13)5-7-10/h4-8H,1-3H3.
What are the key properties of 4-tert-butyl-2-(4-fluorophenyl)triazole?
4-tert-butyl-2-(4-fluorophenyl)triazole has a molecular weight of 219.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-fluorophenyl)triazole is sourced from PubChem (CID 170179538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).