1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine

C13H15FN4 — CID 574028

IUPAC1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/c1ccc(F)cc1
InChIInChI=1S/C13H15FN4/c1-13(2,3)12-11(16-18-17-12)8-15-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H,16,17,18)/b15-8+
InChIKeyUTUSCYWSHYEHBV-OVCLIPMQSA-N
MW246.29 g/mol
LogP2.99
Rot. Bonds2

About 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine

1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine (PubChem CID 574028) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine.

Molecular Properties

Compound Name1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine
PubChem CID574028
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine
SMILESCC(C)(C)c1n[nH]nc1/C=N/c1ccc(F)cc1
InChIInChI=1S/C13H15FN4/c1-13(2,3)12-11(16-18-17-12)8-15-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H,16,17,18)/b15-8+
InChIKeyUTUSCYWSHYEHBV-OVCLIPMQSA-N
XLogP2.99
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-(4-fluorophenyl)-5-methyltriazole
CID 59865971
2-(4-Fluorophenyl)-4-propan-2-yltriazole
CID 71260805
4-Tert-butyl-2-(4-fluorophenyl)triazole
CID 170179538
4-fluoro-N-[(E)-(4-phenyl-1H-1,2,3-triazol-5-yl)methylidene]aniline
CID 135497688
1H-1,2,3-Triazole, 5-benzyliminomethyl-4-tert-butyl-
CID 562811
1H-1,2,3-Triazole, 4-tert-butyl-5-phenyliminomethyl-
CID 564511
Benzylamine, N-(4-triethylgermyl-1,2,3-triazol-5-yl)methylidene-
CID 629082
2,10-Dihydrotriazolo[4,5-c][1]benzazepine
CID 91028182
N-phenyl-1-(2H-triazol-4-yl)methanimine
CID 135812858
4-(Phenyliminomethyl)triazol-1-amine
CID 101596563
(4-methylphenyl){(1E)-[4-(trimethylsilyl)-1H-1,2,3-triazol-5-yl]methylene}amine
CID 135416800
N-{(E)-[4-(trimethylsilyl)-1H-1,2,3-triazol-5-yl]methylidene}aniline
CID 135447068

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine?
The IUPAC name of 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine (CID 574028) is 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine.
What is the SMILES notation for 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine?
The canonical SMILES for 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine is CC(C)(C)c1n[nH]nc1/C=N/c1ccc(F)cc1.
What is the InChIKey of 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine?
The InChIKey is UTUSCYWSHYEHBV-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H15FN4/c1-13(2,3)12-11(16-18-17-12)8-15-10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H,16,17,18)/b15-8+.
What are the key properties of 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine?
1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine has a molecular weight of 246.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2H-triazol-4-yl)-N-(4-fluorophenyl)methanimine is sourced from PubChem (CID 574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).