N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

C20H15F3N6O — CID 86957820

IUPACN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)17-8-9-29(28-17)16-6-4-14(5-7-16)19(30)24-11-13-2-1-3-15(10-13)18-25-12-26-27-18/h1-10,12H,11H2,(H,24,30)(H,25,26,27)
InChIKeyAOFVAFMMCSEZJT-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.61
Rot. Bonds5

About N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide

N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 86957820) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID86957820
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)17-8-9-29(28-17)16-6-4-14(5-7-16)19(30)24-11-13-2-1-3-15(10-13)18-25-12-26-27-18/h1-10,12H,11H2,(H,24,30)(H,25,26,27)
InChIKeyAOFVAFMMCSEZJT-UHFFFAOYSA-N
XLogP3.61
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 136530222
N-(3-hydroxypropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 110904260
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046
2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795392
2-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 138994269
3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
CID 119746103
(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111428347
N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119074936
N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166326947
N-(3-amino-3-oxopropyl)-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]benzamide
CID 56573138
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119067217
N-(3-amino-2-methylpropyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]benzamide;hydrochloride
CID 119996808

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 86957820) is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is O=C(NCc1cccc(-c2ncn[nH]2)c1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is AOFVAFMMCSEZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)17-8-9-29(28-17)16-6-4-14(5-7-16)19(30)24-11-13-2-1-3-15(10-13)18-25-12-26-27-18/h1-10,12H,11H2,(H,24,30)(H,25,26,27).
What are the key properties of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 412.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 86957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).