1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol

C11H12FN3O — CID 117315539

IUPAC1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-8(16)4-9-2-3-11(10(12)5-9)15-7-13-6-14-15/h2-3,5-8,16H,4H2,1H3
InChIKeyXLTDJCWXVMFGSM-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.33
Rot. Bonds3

About 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol

1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol (PubChem CID 117315539) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
PubChem CID117315539
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-8(16)4-9-2-3-11(10(12)5-9)15-7-13-6-14-15/h2-3,5-8,16H,4H2,1H3
InChIKeyXLTDJCWXVMFGSM-UHFFFAOYSA-N
XLogP1.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
1-(3-fluoro-4-piperidin-1-ylphenyl)propan-2-ol
CID 117347394
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 139021076
1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol?
The IUPAC name of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol (CID 117315539) is 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol?
The canonical SMILES for 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol is CC(O)Cc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol?
The InChIKey is XLTDJCWXVMFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-8(16)4-9-2-3-11(10(12)5-9)15-7-13-6-14-15/h2-3,5-8,16H,4H2,1H3.
What are the key properties of 1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol?
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol has a molecular weight of 221.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 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]propan-2-ol is sourced from PubChem (CID 117315539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).