1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one

C12H12FN3O — CID 91447170

IUPAC1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12FN3O/c1-2-3-12(17)9-4-5-11(10(13)6-9)16-8-14-7-15-16/h4-8H,2-3H2,1H3
InChIKeyIUWKQOYYDXFQQC-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.39
Rot. Bonds4

About 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one

1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one (PubChem CID 91447170) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
PubChem CID91447170
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H12FN3O/c1-2-3-12(17)9-4-5-11(10(13)6-9)16-8-14-7-15-16/h4-8H,2-3H2,1H3
InChIKeyIUWKQOYYDXFQQC-UHFFFAOYSA-N
XLogP2.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
CID 111477494
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 86834222
3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
3-fluoro-N-[(1-hydroxycyclobutyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111539721
3-fluoro-N-(1-propan-2-ylazetidin-3-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 154799316
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119472224
(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153726
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one?
The IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one (CID 91447170) is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one is CCCC(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one?
The InChIKey is IUWKQOYYDXFQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-2-3-12(17)9-4-5-11(10(13)6-9)16-8-14-7-15-16/h4-8H,2-3H2,1H3.
What are the key properties of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one?
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one has a molecular weight of 233.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one is sourced from PubChem (CID 91447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).