[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine

C12H15FN4O — CID 107661287

IUPAC[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
SMILESCc1cccc(OCCn2cc(CN)nn2)c1F
InChIInChI=1S/C12H15FN4O/c1-9-3-2-4-11(12(9)13)18-6-5-17-8-10(7-14)15-16-17/h2-4,8H,5-7,14H2,1H3
InChIKeyDNUDAQXIPPZUFZ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.26
Rot. Bonds5

About [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine

[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 107661287) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
PubChem CID107661287
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine
SMILESCc1cccc(OCCn2cc(CN)nn2)c1F
InChIInChI=1S/C12H15FN4O/c1-9-3-2-4-11(12(9)13)18-6-5-17-8-10(7-14)15-16-17/h2-4,8H,5-7,14H2,1H3
InChIKeyDNUDAQXIPPZUFZ-UHFFFAOYSA-N
XLogP1.26
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine (CID 107661287) is [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine is Cc1cccc(OCCn2cc(CN)nn2)c1F.
What is the InChIKey of [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is DNUDAQXIPPZUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-9-3-2-4-11(12(9)13)18-6-5-17-8-10(7-14)15-16-17/h2-4,8H,5-7,14H2,1H3.
What are the key properties of [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine?
[1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 250.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-fluoro-3-methylphenoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 107661287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).