4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole

C13H16FN3 — CID 59865971

IUPAC4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole
SMILESCc1nn(-c2ccc(F)cc2)nc1C(C)(C)C
InChIInChI=1S/C13H16FN3/c1-9-12(13(2,3)4)16-17(15-9)11-7-5-10(14)6-8-11/h5-8H,1-4H3
InChIKeyRIBQXBNZYWMKQK-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.01
Rot. Bonds1

About 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole

4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole (PubChem CID 59865971) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole.

Molecular Properties

Compound Name4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole
PubChem CID59865971
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole
SMILESCc1nn(-c2ccc(F)cc2)nc1C(C)(C)C
InChIInChI=1S/C13H16FN3/c1-9-12(13(2,3)4)16-17(15-9)11-7-5-10(14)6-8-11/h5-8H,1-4H3
InChIKeyRIBQXBNZYWMKQK-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.01
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)-5-methyltriazole?
The IUPAC name of 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole (CID 59865971) is 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole.
What is the SMILES notation for 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole?
The canonical SMILES for 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole is Cc1nn(-c2ccc(F)cc2)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole?
The InChIKey is RIBQXBNZYWMKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-9-12(13(2,3)4)16-17(15-9)11-7-5-10(14)6-8-11/h5-8H,1-4H3.
What are the key properties of 4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole?
4-tert-butyl-2-(4-fluorophenyl)-5-methyltriazole has a molecular weight of 233.29 g/mol, XLogP of 3.01, 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)-5-methyltriazole is sourced from PubChem (CID 59865971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).