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

C11H12F2N4O — CID 55217994

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
SMILESCc1nnc(COc2cc(F)c(N)cc2F)n1C
InChIInChI=1S/C11H12F2N4O/c1-6-15-16-11(17(6)2)5-18-10-4-7(12)9(14)3-8(10)13/h3-4H,5,14H2,1-2H3
InChIKeySVGNRWMFTIHXRS-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.56
Rot. Bonds3

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline (PubChem CID 55217994) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
PubChem CID55217994
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
SMILESCc1nnc(COc2cc(F)c(N)cc2F)n1C
InChIInChI=1S/C11H12F2N4O/c1-6-15-16-11(17(6)2)5-18-10-4-7(12)9(14)3-8(10)13/h3-4H,5,14H2,1-2H3
InChIKeySVGNRWMFTIHXRS-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.56
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

(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687338
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 43524973
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
CID 83236459
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932436
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 78933015
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
CID 62019074
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorobenzoic acid
CID 79888084

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline (CID 55217994) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline is Cc1nnc(COc2cc(F)c(N)cc2F)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline?
The InChIKey is SVGNRWMFTIHXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O/c1-6-15-16-11(17(6)2)5-18-10-4-7(12)9(14)3-8(10)13/h3-4H,5,14H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline has a molecular weight of 254.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline is sourced from PubChem (CID 55217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).