1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine

C13H17FN4O — CID 55145919

IUPAC1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
SMILESCc1nnc(COc2cc(F)ccc2C(C)N)n1C
InChIInChI=1S/C13H17FN4O/c1-8(15)11-5-4-10(14)6-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3
InChIKeyDSKVKNQCTBASBD-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.86
Rot. Bonds4

About 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine (PubChem CID 55145919) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
PubChem CID55145919
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
SMILESCc1nnc(COc2cc(F)ccc2C(C)N)n1C
InChIInChI=1S/C13H17FN4O/c1-8(15)11-5-4-10(14)6-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3
InChIKeyDSKVKNQCTBASBD-UHFFFAOYSA-N
XLogP1.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932436
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 82000899
(1S)-1-[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-4-fluorophenyl]ethanamine
CID 78936109
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 78933015
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
1-[2-[(1-ethylimidazol-2-yl)methoxy]-4-fluorophenyl]ethanamine
CID 63065305
(1R)-1-[2-[(1-ethylimidazol-2-yl)methoxy]-4-fluorophenyl]ethanamine
CID 78935716
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 105402600
1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 102948495
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
1-[4-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773584

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine?
The IUPAC name of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine (CID 55145919) is 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine?
The canonical SMILES for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine is Cc1nnc(COc2cc(F)ccc2C(C)N)n1C.
What is the InChIKey of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine?
The InChIKey is DSKVKNQCTBASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-8(15)11-5-4-10(14)6-12(11)19-7-13-17-16-9(2)18(13)3/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine?
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine has a molecular weight of 264.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine is sourced from PubChem (CID 55145919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).