5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine

C13H15FN4O — CID 157041280

IUPAC5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine
SMILESNC1COCC(n2cc(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C13H15FN4O/c14-10-3-1-2-9(4-10)13-6-18(17-16-13)12-5-11(15)7-19-8-12/h1-4,6,11-12H,5,7-8,15H2
InChIKeyDUNJWLREDJTEER-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.37
Rot. Bonds2

About 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine

5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine (PubChem CID 157041280) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine.

Molecular Properties

Compound Name5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine
PubChem CID157041280
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine
SMILESNC1COCC(n2cc(-c3cccc(F)c3)nn2)C1
InChIInChI=1S/C13H15FN4O/c14-10-3-1-2-9(4-10)13-6-18(17-16-13)12-5-11(15)7-19-8-12/h1-4,6,11-12H,5,7-8,15H2
InChIKeyDUNJWLREDJTEER-UHFFFAOYSA-N
XLogP1.37
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine?
The IUPAC name of 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine (CID 157041280) is 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine.
What is the SMILES notation for 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine?
The canonical SMILES for 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine is NC1COCC(n2cc(-c3cccc(F)c3)nn2)C1.
What is the InChIKey of 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine?
The InChIKey is DUNJWLREDJTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-10-3-1-2-9(4-10)13-6-18(17-16-13)12-5-11(15)7-19-8-12/h1-4,6,11-12H,5,7-8,15H2.
What are the key properties of 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine?
5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine has a molecular weight of 262.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorophenyl)triazol-1-yl]oxan-3-amine is sourced from PubChem (CID 157041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).