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

C21H16F3N5O — CID 44565144

IUPACN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
SMILESFC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-20(27-28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2
InChIKeyPCKSKDMMARZABC-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.84
Rot. Bonds6

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

N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline (PubChem CID 44565144) 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]triazol-4-yl]aniline.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
PubChem CID44565144
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
SMILESFC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-20(27-28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2
InChIKeyPCKSKDMMARZABC-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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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The IUPAC name of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline (CID 44565144) is N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline is FC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The InChIKey is PCKSKDMMARZABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-20(27-28-29)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]triazol-4-yl]aniline?
N-(pyridin-4-ylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-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]triazol-4-yl]aniline is sourced from PubChem (CID 44565144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).