3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline

C11H13FN4O — CID 170439736

IUPAC3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1ncn(CCF)n1
InChIInChI=1S/C11H13FN4O/c1-17-10-8(3-2-4-9(10)13)11-14-7-16(15-11)6-5-12/h2-4,7H,5-6,13H2,1H3
InChIKeyJQVJQISOMMFGLU-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.51
Rot. Bonds4

About 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline

3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline (PubChem CID 170439736) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
PubChem CID170439736
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1ncn(CCF)n1
InChIInChI=1S/C11H13FN4O/c1-17-10-8(3-2-4-9(10)13)11-14-7-16(15-11)6-5-12/h2-4,7H,5-6,13H2,1H3
InChIKeyJQVJQISOMMFGLU-UHFFFAOYSA-N
XLogP1.51
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 90135673
2-Ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
CID 89995632
3-(2-Methoxy-3-nitrophenyl)-1-methyl-1H-1,2,4-triazole
CID 90135521
5-(2-Methoxy-3-nitrophenyl)-1H-1,2,4-triazole
CID 90135671
3-(3-Fluoro-2-methoxyphenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
CID 15840500
2-(Difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 118343283
1-(2-Fluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole
CID 118462755
5-(5-fluoro-2-methoxyphenyl)-1-isopropyl-1H-1,2,4-triazole
CID 119059049
1-[2-(Difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine
CID 123224902
4-[1-[2-[4-(Trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline
CID 126642558
(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-amine
CID 139581196
(5S)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
CID 139581213

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The IUPAC name of 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline (CID 170439736) is 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline.
What is the SMILES notation for 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The canonical SMILES for 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline is COc1c(N)cccc1-c1ncn(CCF)n1.
What is the InChIKey of 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The InChIKey is JQVJQISOMMFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-17-10-8(3-2-4-9(10)13)11-14-7-16(15-11)6-5-12/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline has a molecular weight of 236.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline is sourced from PubChem (CID 170439736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).