1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole

C12H14FN3 — CID 59389601

IUPAC1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole
SMILESCC(C)Cc1ccc(F)cc1-n1cncn1
InChIInChI=1S/C12H14FN3/c1-9(2)5-10-3-4-11(13)6-12(10)16-8-14-7-15-16/h3-4,6-9H,5H2,1-2H3
InChIKeyKVADPUCIEMNKFR-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.60
Rot. Bonds3

About 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole

1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole (PubChem CID 59389601) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole
PubChem CID59389601
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole
SMILESCC(C)Cc1ccc(F)cc1-n1cncn1
InChIInChI=1S/C12H14FN3/c1-9(2)5-10-3-4-11(13)6-12(10)16-8-14-7-15-16/h3-4,6-9H,5H2,1-2H3
InChIKeyKVADPUCIEMNKFR-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole (CID 59389601) is 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole is CC(C)Cc1ccc(F)cc1-n1cncn1.
What is the InChIKey of 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole?
The InChIKey is KVADPUCIEMNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-9(2)5-10-3-4-11(13)6-12(10)16-8-14-7-15-16/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole?
1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole has a molecular weight of 219.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 59389601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).