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

C20H21F2N5O2 — CID 10739801

IUPAC(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
SMILESC[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccccc1
InChIInChI=1S/C20H21F2N5O2/c1-27(2,25-19(28)15-6-4-3-5-7-15)12-20(29,11-26-14-23-13-24-26)17-9-8-16(21)10-18(17)22/h3-10,13-14,29H,11-12H2,1-2H3
InChIKeyNTWZLWVHINUFHS-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.24
Rot. Bonds7

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

(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate (PubChem CID 10739801) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
PubChem CID10739801
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
SMILESC[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccccc1
InChIInChI=1S/C20H21F2N5O2/c1-27(2,25-19(28)15-6-4-3-5-7-15)12-20(29,11-26-14-23-13-24-26)17-9-8-16(21)10-18(17)22/h3-10,13-14,29H,11-12H2,1-2H3
InChIKeyNTWZLWVHINUFHS-UHFFFAOYSA-N
XLogP1.24
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-3-(trifluoromethyl)benzenecarboximidate
CID 10479785
(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate
CID 10390642
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
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
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
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
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
1-(4-amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonate
CID 11133512
2-(2,4-difluorophenyl)-1-(2-methylbenzimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 513486
1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879733

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate?
The IUPAC name of (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate (CID 10739801) is (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate is C[N+](C)(CC(O)(Cn1cncn1)c1ccc(F)cc1F)/N=C(\[O-])c1ccccc1.
What is the InChIKey of (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate?
The InChIKey is NTWZLWVHINUFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-27(2,25-19(28)15-6-4-3-5-7-15)12-20(29,11-26-14-23-13-24-26)17-9-8-16(21)10-18(17)22/h3-10,13-14,29H,11-12H2,1-2H3.
What are the key properties of (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate?
(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate has a molecular weight of 401.42 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate is sourced from PubChem (CID 10739801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).