[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine

C16H17FN6O — CID 166291436

IUPAC[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine
SMILESCc1ccc(-c2noc(C3CC(n4cc(CN)nn4)C3)n2)cc1F
InChIInChI=1S/C16H17FN6O/c1-9-2-3-10(6-14(9)17)15-19-16(24-21-15)11-4-13(5-11)23-8-12(7-18)20-22-23/h2-3,6,8,11,13H,4-5,7,18H2,1H3
InChIKeyYWRFWHDNMYGTDH-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.35
Rot. Bonds4

About [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine

[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine (PubChem CID 166291436) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine
PubChem CID166291436
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine
SMILESCc1ccc(-c2noc(C3CC(n4cc(CN)nn4)C3)n2)cc1F
InChIInChI=1S/C16H17FN6O/c1-9-2-3-10(6-14(9)17)15-19-16(24-21-15)11-4-13(5-11)23-8-12(7-18)20-22-23/h2-3,6,8,11,13H,4-5,7,18H2,1H3
InChIKeyYWRFWHDNMYGTDH-UHFFFAOYSA-N
XLogP2.35
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine (CID 166291436) is [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine is Cc1ccc(-c2noc(C3CC(n4cc(CN)nn4)C3)n2)cc1F.
What is the InChIKey of [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine?
The InChIKey is YWRFWHDNMYGTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-9-2-3-10(6-14(9)17)15-19-16(24-21-15)11-4-13(5-11)23-8-12(7-18)20-22-23/h2-3,6,8,11,13H,4-5,7,18H2,1H3.
What are the key properties of [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine?
[1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine has a molecular weight of 328.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclobutyl]triazol-4-yl]methanamine is sourced from PubChem (CID 166291436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).