1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine

C13H17FN4O — CID 106227853

IUPAC1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc(OC)cc2F)nn1
InChIInChI=1S/C13H17FN4O/c1-3-12(15)13-8-18(17-16-13)7-9-4-5-10(19-2)6-11(9)14/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyASQTWHFAUSCRMT-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.88
Rot. Bonds5

About 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine

1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106227853) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106227853
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc(OC)cc2F)nn1
InChIInChI=1S/C13H17FN4O/c1-3-12(15)13-8-18(17-16-13)7-9-4-5-10(19-2)6-11(9)14/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyASQTWHFAUSCRMT-UHFFFAOYSA-N
XLogP1.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
CID 102878737
1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161084
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161090
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]propan-1-ol
CID 114858232
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
1-[(2-fluoro-4-methoxyphenyl)methyl]-4-iodopyrazole
CID 102878282
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]triazol-4-yl]propan-1-amine
CID 106227854

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine (CID 106227853) is 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(Cc2ccc(OC)cc2F)nn1.
What is the InChIKey of 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is ASQTWHFAUSCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-3-12(15)13-8-18(17-16-13)7-9-4-5-10(19-2)6-11(9)14/h4-6,8,12H,3,7,15H2,1-2H3.
What are the key properties of 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 264.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).