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

C13H17FN4 — CID 54866918

IUPAC3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCCC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H17FN4/c1-3-4-10(2)17-11-5-6-13(12(14)7-11)18-9-15-8-16-18/h5-10,17H,3-4H2,1-2H3
InChIKeyTVXQNHAEMWYUFD-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.01
Rot. Bonds5

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

3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 54866918) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
PubChem CID54866918
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCCC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H17FN4/c1-3-4-10(2)17-11-5-6-13(12(14)7-11)18-9-15-8-16-18/h5-10,17H,3-4H2,1-2H3
InChIKeyTVXQNHAEMWYUFD-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
N-(1-cyclobutylpropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 115929104
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline (CID 54866918) is 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline is CCCC(C)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is TVXQNHAEMWYUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-4-10(2)17-11-5-6-13(12(14)7-11)18-9-15-8-16-18/h5-10,17H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 248.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 54866918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).