3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline

C9H8F2N4O — CID 106596732

IUPAC3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline
SMILESCn1cnc(Oc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C9H8F2N4O/c1-15-4-13-9(14-15)16-8-6(12)3-2-5(10)7(8)11/h2-4H,12H2,1H3
InChIKeySHEWUAAOPWFKJE-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.47
Rot. Bonds2

About 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline

3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline (PubChem CID 106596732) has the molecular formula C9H8F2N4O and a molecular weight of 226.19 g/mol. Its IUPAC name is 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline.

Molecular Properties

Compound Name3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline
PubChem CID106596732
Molecular FormulaC9H8F2N4O
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline
SMILESCn1cnc(Oc2c(N)ccc(F)c2F)n1
InChIInChI=1S/C9H8F2N4O/c1-15-4-13-9(14-15)16-8-6(12)3-2-5(10)7(8)11/h2-4H,12H2,1H3
InChIKeySHEWUAAOPWFKJE-UHFFFAOYSA-N
XLogP1.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-difluoro-2-(1-methylpyrazol-4-yl)oxyaniline
CID 116792425
2-ethoxy-3,4-difluoroaniline
CID 22118017
2-[2-(6-amino-2,3-difluorophenoxy)ethoxy]-3,4-difluoroaniline
CID 10358364
2-(2-chlorophenoxy)-3,4-difluoroaniline
CID 62533366
2-(2-chloro-4-methylphenoxy)-3,4-difluoroaniline
CID 62670079
4-(6-amino-2,3-difluorophenoxy)pyridine-2-carboxamide
CID 57470879
4-[(1-methyl-1,2,4-triazol-3-yl)oxy]-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 106598643
2-[2-(diethylamino)ethoxy]-3,4-difluoroaniline
CID 62533946
2-(6-amino-2,3-difluorophenoxy)benzonitrile
CID 62533416
6-amino-7-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3H-quinazolin-4-one
CID 136822002
2-[2-(6-amino-2,3-difluorophenoxy)phenyl]ethanol
CID 107711922
3,4-difluoro-2-[(2-methoxyphenyl)methoxy]aniline
CID 117095722

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline?
The IUPAC name of 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline (CID 106596732) is 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline.
What is the SMILES notation for 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline?
The canonical SMILES for 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline is Cn1cnc(Oc2c(N)ccc(F)c2F)n1.
What is the InChIKey of 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline?
The InChIKey is SHEWUAAOPWFKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O/c1-15-4-13-9(14-15)16-8-6(12)3-2-5(10)7(8)11/h2-4H,12H2,1H3.
What are the key properties of 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline?
3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline has a molecular weight of 226.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]aniline is sourced from PubChem (CID 106596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).