4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline

C17H14F4N4 — CID 71906838

IUPAC4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCn1c(CNc2ccc(F)c(C(F)(F)F)c2)nnc1-c1ccccc1
InChIInChI=1S/C17H14F4N4/c1-25-15(23-24-16(25)11-5-3-2-4-6-11)10-22-12-7-8-14(18)13(9-12)17(19,20)21/h2-9,22H,10H2,1H3
InChIKeyKWGMPWFYDZGBES-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.25
Rot. Bonds4

About 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline

4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 71906838) has the molecular formula C17H14F4N4 and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID71906838
Molecular FormulaC17H14F4N4
Molecular Weight350.32 g/mol
Exact Mass350.12
IUPAC Name4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCn1c(CNc2ccc(F)c(C(F)(F)F)c2)nnc1-c1ccccc1
InChIInChI=1S/C17H14F4N4/c1-25-15(23-24-16(25)11-5-3-2-4-6-11)10-22-12-7-8-14(18)13(9-12)17(19,20)21/h2-9,22H,10H2,1H3
InChIKeyKWGMPWFYDZGBES-UHFFFAOYSA-N
XLogP4.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(1-propylimidazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 62955979
2-chloro-N-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 97102578
4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 107914458
2,5,6-trimethyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
CID 136575256
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520
2-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66270955
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline (CID 71906838) is 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline is Cn1c(CNc2ccc(F)c(C(F)(F)F)c2)nnc1-c1ccccc1.
What is the InChIKey of 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is KWGMPWFYDZGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4/c1-25-15(23-24-16(25)11-5-3-2-4-6-11)10-22-12-7-8-14(18)13(9-12)17(19,20)21/h2-9,22H,10H2,1H3.
What are the key properties of 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline?
4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 350.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 71906838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).