4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline

C18H19FN4O — CID 3465458

IUPAC4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline
SMILESCC(C)COc1nc(-c2ccccc2F)n(-c2ccc(N)cc2)n1
InChIInChI=1S/C18H19FN4O/c1-12(2)11-24-18-21-17(15-5-3-4-6-16(15)19)23(22-18)14-9-7-13(20)8-10-14/h3-10,12H,11,20H2,1-2H3
InChIKeySOHWFSWYKKCUCG-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.69
Rot. Bonds5

About 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline

4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline (PubChem CID 3465458) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline
PubChem CID3465458
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline
SMILESCC(C)COc1nc(-c2ccccc2F)n(-c2ccc(N)cc2)n1
InChIInChI=1S/C18H19FN4O/c1-12(2)11-24-18-21-17(15-5-3-4-6-16(15)19)23(22-18)14-9-7-13(20)8-10-14/h3-10,12H,11,20H2,1-2H3
InChIKeySOHWFSWYKKCUCG-UHFFFAOYSA-N
XLogP3.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 83277238
(E)-N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6107960
1-ethoxy-3-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838506
2-fluoro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777365
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
1-(4-methoxyphenyl)-3-(2-methylpropoxy)-5-(4-phenylmethoxyphenyl)-1,2,4-triazole
CID 91538162
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline?
The IUPAC name of 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline (CID 3465458) is 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline?
The canonical SMILES for 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline is CC(C)COc1nc(-c2ccccc2F)n(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline?
The InChIKey is SOHWFSWYKKCUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-12(2)11-24-18-21-17(15-5-3-4-6-16(15)19)23(22-18)14-9-7-13(20)8-10-14/h3-10,12H,11,20H2,1-2H3.
What are the key properties of 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline?
4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline has a molecular weight of 326.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]aniline is sourced from PubChem (CID 3465458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).