N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline

C12H15FN4 — CID 53264336

IUPACN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
SMILESCCc1n[nH]c(CCNc2ccc(F)cc2)n1
InChIInChI=1S/C12H15FN4/c1-2-11-15-12(17-16-11)7-8-14-10-5-3-9(13)4-6-10/h3-6,14H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyUZDOFDVHSVFMOK-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.16
Rot. Bonds5

About N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline

N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline (PubChem CID 53264336) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
PubChem CID53264336
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
SMILESCCc1n[nH]c(CCNc2ccc(F)cc2)n1
InChIInChI=1S/C12H15FN4/c1-2-11-15-12(17-16-11)7-8-14-10-5-3-9(13)4-6-10/h3-6,14H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyUZDOFDVHSVFMOK-UHFFFAOYSA-N
XLogP2.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
CID 53264442
4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264403
ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264362
3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
CID 169209972
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylaniline
CID 53264447
3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 53264398
3-ethyl-5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole
CID 61277923
3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264387
N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
CID 53264692
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437
4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264408
1-(4-ethoxyphenyl)-3-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
CID 46354927

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline?
The IUPAC name of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline (CID 53264336) is N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline is CCc1n[nH]c(CCNc2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline?
The InChIKey is UZDOFDVHSVFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-2-11-15-12(17-16-11)7-8-14-10-5-3-9(13)4-6-10/h3-6,14H,2,7-8H2,1H3,(H,15,16,17).
What are the key properties of N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline?
N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline has a molecular weight of 234.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 53264336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).