N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

C21H16F3N5O — CID 16724375

IUPACN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESFC(F)(F)Oc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-27-20(28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2
InChIKeySTBFSKMFRVYNPZ-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.84
Rot. Bonds6

About N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 16724375) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID16724375
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESFC(F)(F)Oc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-27-20(28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2
InChIKeySTBFSKMFRVYNPZ-UHFFFAOYSA-N
XLogP4.84
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
CID 16724590
2-[1-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)aniline
CID 16724591
1-(2-ethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675229
2-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
CID 141246556
2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
CID 138680796
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
CID 174965978
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
CID 170370867
[2-(2-ethylphenyl)anilino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]methanol
CID 148794863
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 16724375) is N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is FC(F)(F)Oc1ccc(-n2cnc(-c3ccccc3NCc3ccncc3)n2)cc1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is STBFSKMFRVYNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-27-20(28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2.
What are the key properties of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 411.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 16724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).