N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine

C12H15FN4O — CID 66205066

IUPACN-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(OC)c(F)c2)nn1
InChIInChI=1S/C12H15FN4O/c1-3-14-7-9-8-17(16-15-9)10-4-5-12(18-2)11(13)6-10/h4-6,8,14H,3,7H2,1-2H3
InChIKeyRFHWUEWRWZSRKL-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.52
Rot. Bonds5

About N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66205066) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66205066
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(OC)c(F)c2)nn1
InChIInChI=1S/C12H15FN4O/c1-3-14-7-9-8-17(16-15-9)10-4-5-12(18-2)11(13)6-10/h4-6,8,14H,3,7H2,1-2H3
InChIKeyRFHWUEWRWZSRKL-UHFFFAOYSA-N
XLogP1.52
TPSA51.97 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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine (CID 66205066) is N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(OC)c(F)c2)nn1.
What is the InChIKey of N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is RFHWUEWRWZSRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-3-14-7-9-8-17(16-15-9)10-4-5-12(18-2)11(13)6-10/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 250.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66205066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).