2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline

C13H17FN4 — CID 82480263

IUPAC2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(C)c1n[nH]c(CCc2ccc(F)c(N)c2)n1
InChIInChI=1S/C13H17FN4/c1-8(2)13-16-12(17-18-13)6-4-9-3-5-10(14)11(15)7-9/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17,18)
InChIKeyQDYDWMHXFUOTKA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.43
Rot. Bonds4

About 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline

2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 82480263) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID82480263
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(C)c1n[nH]c(CCc2ccc(F)c(N)c2)n1
InChIInChI=1S/C13H17FN4/c1-8(2)13-16-12(17-18-13)6-4-9-3-5-10(14)11(15)7-9/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17,18)
InChIKeyQDYDWMHXFUOTKA-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]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

4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82485622
5-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethyl]-2-fluoroaniline
CID 82479383
2-fluoro-5-[2-(4-methylphenyl)ethyl]aniline
CID 58021964
3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 53264398
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
2-fluoro-5-[3-(propan-2-ylamino)propyl]aniline
CID 84677881
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
5-ethyl-2-fluoroaniline
CID 10630567
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167960043
5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
CID 91704051

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 82480263) is 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is CC(C)c1n[nH]c(CCc2ccc(F)c(N)c2)n1.
What is the InChIKey of 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is QDYDWMHXFUOTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-8(2)13-16-12(17-18-13)6-4-9-3-5-10(14)11(15)7-9/h3,5,7-8H,4,6,15H2,1-2H3,(H,16,17,18).
What are the key properties of 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 248.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 82480263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).