3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline

C13H15FN4 — CID 104860232

IUPAC3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC1CC(Nc2ccc(-n3cncn3)c(F)c2)C1
InChIInChI=1S/C13H15FN4/c1-9-4-11(5-9)17-10-2-3-13(12(14)6-10)18-8-15-7-16-18/h2-3,6-9,11,17H,4-5H2,1H3
InChIKeyUQOZDMIOPFTDHV-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 104860232) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID104860232
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC1CC(Nc2ccc(-n3cncn3)c(F)c2)C1
InChIInChI=1S/C13H15FN4/c1-9-4-11(5-9)17-10-2-3-13(12(14)6-10)18-8-15-7-16-18/h2-3,6-9,11,17H,4-5H2,1H3
InChIKeyUQOZDMIOPFTDHV-UHFFFAOYSA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline (CID 104860232) is 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline is CC1CC(Nc2ccc(-n3cncn3)c(F)c2)C1.
What is the InChIKey of 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is UQOZDMIOPFTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c1-9-4-11(5-9)17-10-2-3-13(12(14)6-10)18-8-15-7-16-18/h2-3,6-9,11,17H,4-5H2,1H3.
What are the key properties of 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 246.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methylcyclobutyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 104860232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).