3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole

C13H16FN3 — CID 166495018

IUPAC3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)Cc1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C13H16FN3/c1-13(2,3)8-12-15-9-17(16-12)11-6-4-5-10(14)7-11/h4-7,9H,8H2,1-3H3
InChIKeyCQVJLLSKLXFNGE-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.99
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole

3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole (PubChem CID 166495018) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole
PubChem CID166495018
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)Cc1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C13H16FN3/c1-13(2,3)8-12-15-9-17(16-12)11-6-4-5-10(14)7-11/h4-7,9H,8H2,1-3H3
InChIKeyCQVJLLSKLXFNGE-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole (CID 166495018) is 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole is CC(C)(C)Cc1ncn(-c2cccc(F)c2)n1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole?
The InChIKey is CQVJLLSKLXFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-13(2,3)8-12-15-9-17(16-12)11-6-4-5-10(14)7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole?
3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole has a molecular weight of 233.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-(3-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 166495018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).