N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline

C16H15FN4 — CID 43692006

IUPACN-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(Nc1cccc(-n2cnnc2)c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4/c1-12(13-5-7-14(17)8-6-13)20-15-3-2-4-16(9-15)21-10-18-19-11-21/h2-12,20H,1H3
InChIKeyLLOGJUHFAWNDFR-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.58
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline

N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43692006) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43692006
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(Nc1cccc(-n2cnnc2)c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4/c1-12(13-5-7-14(17)8-6-13)20-15-3-2-4-16(9-15)21-10-18-19-11-21/h2-12,20H,1H3
InChIKeyLLOGJUHFAWNDFR-UHFFFAOYSA-N
XLogP3.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
N-(1,1-difluoropropan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 102868485
N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691997
N-[1-(furan-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43692009
N-(1-thiophen-2-ylethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692000
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-[1-(3-fluorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43684011
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 97338569
N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43104035
N-(dicyclopropylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692010

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline (CID 43692006) is N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline is CC(Nc1cccc(-n2cnnc2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is LLOGJUHFAWNDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c1-12(13-5-7-14(17)8-6-13)20-15-3-2-4-16(9-15)21-10-18-19-11-21/h2-12,20H,1H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43692006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).