1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole

C14H18FN3 — CID 70834017

IUPAC1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole
SMILESCCC(C)(C)Cc1c(F)cccc1-n1cncn1
InChIInChI=1S/C14H18FN3/c1-4-14(2,3)8-11-12(15)6-5-7-13(11)18-10-16-9-17-18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyXLASFTSHJINXHH-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole

1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole (PubChem CID 70834017) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole
PubChem CID70834017
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole
SMILESCCC(C)(C)Cc1c(F)cccc1-n1cncn1
InChIInChI=1S/C14H18FN3/c1-4-14(2,3)8-11-12(15)6-5-7-13(11)18-10-16-9-17-18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyXLASFTSHJINXHH-UHFFFAOYSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole (CID 70834017) is 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole is CCC(C)(C)Cc1c(F)cccc1-n1cncn1.
What is the InChIKey of 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole?
The InChIKey is XLASFTSHJINXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-4-14(2,3)8-11-12(15)6-5-7-13(11)18-10-16-9-17-18/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole?
1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole has a molecular weight of 247.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylbutyl)-3-fluorophenyl]-1,2,4-triazole is sourced from PubChem (CID 70834017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).