4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline

C12H15FN4O — CID 115743266

IUPAC4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cnnn2C)cc1F
InChIInChI=1S/C12H15FN4O/c1-3-18-12-5-4-9(6-11(12)13)14-7-10-8-15-16-17(10)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKZKWEARSRWOYIV-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.97
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline

4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 115743266) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID115743266
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2cnnn2C)cc1F
InChIInChI=1S/C12H15FN4O/c1-3-18-12-5-4-9(6-11(12)13)14-7-10-8-15-16-17(10)2/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKZKWEARSRWOYIV-UHFFFAOYSA-N
XLogP1.97
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114556079
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003
4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 115743252
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 115593197
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
3-methoxy-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115682400
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 115743266) is 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline is CCOc1ccc(NCc2cnnn2C)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is KZKWEARSRWOYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-3-18-12-5-4-9(6-11(12)13)14-7-10-8-15-16-17(10)2/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 250.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 115743266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).