N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine

C12H15FN4O — CID 82810871

IUPACN-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1cccc(OC)c1F
InChIInChI=1S/C12H15FN4O/c1-3-14-12(9-7-15-17-16-9)8-5-4-6-10(18-2)11(8)13/h4-7,12,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyAGAQMCWOFSLDDH-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.65
Rot. Bonds5

About N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine

N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine (PubChem CID 82810871) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine
PubChem CID82810871
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1cccc(OC)c1F
InChIInChI=1S/C12H15FN4O/c1-3-14-12(9-7-15-17-16-9)8-5-4-6-10(18-2)11(8)13/h4-7,12,14H,3H2,1-2H3,(H,15,16,17)
InChIKeyAGAQMCWOFSLDDH-UHFFFAOYSA-N
XLogP1.65
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine (CID 82810871) is N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine is CCNC(c1cn[nH]n1)c1cccc(OC)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine?
The InChIKey is AGAQMCWOFSLDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-3-14-12(9-7-15-17-16-9)8-5-4-6-10(18-2)11(8)13/h4-7,12,14H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine?
N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine has a molecular weight of 250.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)-(2H-triazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 82810871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).