3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole

C12H14FN3 — CID 146480400

IUPAC3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C12H14FN3/c1-12(2,3)11-14-8-16(15-11)10-6-4-5-9(13)7-10/h4-8H,1-3H3
InChIKeyWKWHJNOFBDTRIR-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.70
Rot. Bonds1

About 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole

3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole (PubChem CID 146480400) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole
PubChem CID146480400
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C12H14FN3/c1-12(2,3)11-14-8-16(15-11)10-6-4-5-9(13)7-10/h4-8H,1-3H3
InChIKeyWKWHJNOFBDTRIR-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 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole (CID 146480400) is 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole is CC(C)(C)c1ncn(-c2cccc(F)c2)n1.
What is the InChIKey of 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole?
The InChIKey is WKWHJNOFBDTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-12(2,3)11-14-8-16(15-11)10-6-4-5-9(13)7-10/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole?
3-tert-butyl-1-(3-fluorophenyl)-1,2,4-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 3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 146480400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).