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

C13H15FN4O — CID 114841036

IUPACN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCOc1cc(-n2cc(CNC3CC3)nn2)ccc1F
InChIInChI=1S/C13H15FN4O/c1-19-13-6-11(4-5-12(13)14)18-8-10(16-17-18)7-15-9-2-3-9/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyOOSOSWABWGZSDY-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.67
Rot. Bonds5

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

N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 114841036) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID114841036
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC NameN-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCOc1cc(-n2cc(CNC3CC3)nn2)ccc1F
InChIInChI=1S/C13H15FN4O/c1-19-13-6-11(4-5-12(13)14)18-8-10(16-17-18)7-15-9-2-3-9/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyOOSOSWABWGZSDY-UHFFFAOYSA-N
XLogP1.67
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 114841036) is N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine is COc1cc(-n2cc(CNC3CC3)nn2)ccc1F.
What is the InChIKey of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is OOSOSWABWGZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-19-13-6-11(4-5-12(13)14)18-8-10(16-17-18)7-15-9-2-3-9/h4-6,8-9,15H,2-3,7H2,1H3.
What are the key properties of N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 262.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114841036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).