4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline

C14H19FN4O — CID 114839484

IUPAC4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1cc(NCc2ncnn2CC(C)C)ccc1F
InChIInChI=1S/C14H19FN4O/c1-10(2)8-19-14(17-9-18-19)7-16-11-4-5-12(15)13(6-11)20-3/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyGKVCJGQUSFPSHQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.69
Rot. Bonds6

About 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline

4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 114839484) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID114839484
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1cc(NCc2ncnn2CC(C)C)ccc1F
InChIInChI=1S/C14H19FN4O/c1-10(2)8-19-14(17-9-18-19)7-16-11-4-5-12(15)13(6-11)20-3/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyGKVCJGQUSFPSHQ-UHFFFAOYSA-N
XLogP2.69
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838297
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
4-fluoro-3-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 114838475
(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81354542
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838534
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 114839484) is 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline is COc1cc(NCc2ncnn2CC(C)C)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is GKVCJGQUSFPSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-10(2)8-19-14(17-9-18-19)7-16-11-4-5-12(15)13(6-11)20-3/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 278.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 114839484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).