(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate

C21H20F5N5O3 — CID 10390642

IUPAC(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate
SMILESC[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F5N5O3/c1-31(2,29-19(32)14-3-6-16(7-4-14)34-21(24,25)26)11-20(33,10-30-13-27-12-28-30)17-8-5-15(22)9-18(17)23/h3-9,12-13,33H,10-11H2,1-2H3
InChIKeyIJSJEWDWXBKMMB-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.14
Rot. Bonds8

About (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate

(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate (PubChem CID 10390642) has the molecular formula C21H20F5N5O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate
PubChem CID10390642
Molecular FormulaC21H20F5N5O3
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Name(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate
SMILESC[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F5N5O3/c1-31(2,29-19(32)14-3-6-16(7-4-14)34-21(24,25)26)11-20(33,10-30-13-27-12-28-30)17-8-5-15(22)9-18(17)23/h3-9,12-13,33H,10-11H2,1-2H3
InChIKeyIJSJEWDWXBKMMB-UHFFFAOYSA-N
XLogP2.14
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
CID 10739801
(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-3-(trifluoromethyl)benzenecarboximidate
CID 10479785
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
CID 10767165
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate?
The IUPAC name of (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate (CID 10390642) is (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate?
The canonical SMILES for (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate is C[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate?
The InChIKey is IJSJEWDWXBKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O3/c1-31(2,29-19(32)14-3-6-16(7-4-14)34-21(24,25)26)11-20(33,10-30-13-27-12-28-30)17-8-5-15(22)9-18(17)23/h3-9,12-13,33H,10-11H2,1-2H3.
What are the key properties of (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate?
(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate has a molecular weight of 485.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate is sourced from PubChem (CID 10390642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).