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

C13H17FN4O — CID 107700439

IUPAC2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
SMILESCc1nnc(COc2ccc(F)cc2CCN)n1C
InChIInChI=1S/C13H17FN4O/c1-9-16-17-13(18(9)2)8-19-12-4-3-11(14)7-10(12)5-6-15/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyKEVFEKNDMGTUDZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.34
Rot. Bonds5

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

2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine (PubChem CID 107700439) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
PubChem CID107700439
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
SMILESCc1nnc(COc2ccc(F)cc2CCN)n1C
InChIInChI=1S/C13H17FN4O/c1-9-16-17-13(18(9)2)8-19-12-4-3-11(14)7-10(12)5-6-15/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyKEVFEKNDMGTUDZ-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107700337
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]methyl]cyclopropanamine
CID 107696420
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
2-[2-[(2,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 107700281
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932436
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614892
2-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]ethanamine
CID 107700331
2-[2-[(1,3-diethylpyrazol-5-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700343
(E)-3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699612
2-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 107700166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine?
The IUPAC name of 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine (CID 107700439) is 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine?
The canonical SMILES for 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine is Cc1nnc(COc2ccc(F)cc2CCN)n1C.
What is the InChIKey of 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine?
The InChIKey is KEVFEKNDMGTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-9-16-17-13(18(9)2)8-19-12-4-3-11(14)7-10(12)5-6-15/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine?
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine has a molecular weight of 264.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine is sourced from PubChem (CID 107700439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).