4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole

C12H14FN3 — CID 112718546

IUPAC4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole
SMILESCc1cc(F)c(CCc2cn[nH]n2)cc1C
InChIInChI=1S/C12H14FN3/c1-8-5-10(12(13)6-9(8)2)3-4-11-7-14-16-15-11/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyDZXKTFWZEIZIKM-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.35
Rot. Bonds3

About 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole

4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole (PubChem CID 112718546) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole
PubChem CID112718546
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole
SMILESCc1cc(F)c(CCc2cn[nH]n2)cc1C
InChIInChI=1S/C12H14FN3/c1-8-5-10(12(13)6-9(8)2)3-4-11-7-14-16-15-11/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyDZXKTFWZEIZIKM-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole (CID 112718546) is 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole is Cc1cc(F)c(CCc2cn[nH]n2)cc1C.
What is the InChIKey of 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole?
The InChIKey is DZXKTFWZEIZIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-8-5-10(12(13)6-9(8)2)3-4-11-7-14-16-15-11/h5-7H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole?
4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole has a molecular weight of 219.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]-2H-triazole is sourced from PubChem (CID 112718546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).