2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline

C12H14F2N4 — CID 113325375

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
SMILESCCc1nc(CC)n(-c2cc(F)cc(F)c2N)n1
InChIInChI=1S/C12H14F2N4/c1-3-10-16-11(4-2)18(17-10)9-6-7(13)5-8(14)12(9)15/h5-6H,3-4,15H2,1-2H3
InChIKeyOQEGOFMLDLYMSI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.25
Rot. Bonds3

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline

2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline (PubChem CID 113325375) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
PubChem CID113325375
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline
SMILESCCc1nc(CC)n(-c2cc(F)cc(F)c2N)n1
InChIInChI=1S/C12H14F2N4/c1-3-10-16-11(4-2)18(17-10)9-6-7(13)5-8(14)12(9)15/h5-6H,3-4,15H2,1-2H3
InChIKeyOQEGOFMLDLYMSI-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide
CID 81286578
[2-(3,5-diethyl-1,2,4-triazol-1-yl)-6-fluorophenyl]methanol
CID 114065334
5-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-fluoropyridine
CID 79728001
8-(3,5-diethyl-1,2,4-triazol-1-yl)-7-fluoroquinolin-5-amine
CID 83166357
2-tert-butyl-6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 80965269
[6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]hydrazine
CID 80902698
2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
CID 114054285
4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
CID 82903043
1-[5-(chloromethyl)-2-methylphenyl]-3,5-diethyl-1,2,4-triazole
CID 105405945
3-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methoxyaniline
CID 80748702
1-[4-bromo-2-(bromomethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114061635
2,4-difluoro-6-indazol-1-ylaniline
CID 115507215

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline (CID 113325375) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline is CCc1nc(CC)n(-c2cc(F)cc(F)c2N)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline?
The InChIKey is OQEGOFMLDLYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-3-10-16-11(4-2)18(17-10)9-6-7(13)5-8(14)12(9)15/h5-6H,3-4,15H2,1-2H3.
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline has a molecular weight of 252.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4,6-difluoroaniline is sourced from PubChem (CID 113325375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).