N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H17FN8O3 — CID 150754981

IUPACN'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)cc2)NO)nn1
InChIInChI=1S/C15H17FN8O3/c1-9(25)12-8-24(23-19-12)7-6-17-14-13(21-27-22-14)15(20-26)18-11-4-2-10(16)3-5-11/h2-5,8-9,25-26H,6-7H2,1H3,(H,17,22)(H,18,20)
InChIKeyJWQVPCPJLXBFIS-UHFFFAOYSA-N
MW376.35 g/mol
LogP1.02
Rot. Bonds7

About N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 150754981) has the molecular formula C15H17FN8O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID150754981
Molecular FormulaC15H17FN8O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC NameN'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)cc2)NO)nn1
InChIInChI=1S/C15H17FN8O3/c1-9(25)12-8-24(23-19-12)7-6-17-14-13(21-27-22-14)15(20-26)18-11-4-2-10(16)3-5-11/h2-5,8-9,25-26H,6-7H2,1H3,(H,17,22)(H,18,20)
InChIKeyJWQVPCPJLXBFIS-UHFFFAOYSA-N
XLogP1.02
TPSA146.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
CID 175018315
N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 151884360
bromomethane;N'-(4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;methanamine
CID 145385736
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 166635157
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 147766344
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 150117164
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[2-(2-hydroxyethoxy)ethyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175213325
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137306227
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 160631855

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 150754981) is N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CC(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)cc2)NO)nn1.
What is the InChIKey of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JWQVPCPJLXBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN8O3/c1-9(25)12-8-24(23-19-12)7-6-17-14-13(21-27-22-14)15(20-26)18-11-4-2-10(16)3-5-11/h2-5,8-9,25-26H,6-7H2,1H3,(H,17,22)(H,18,20).
What are the key properties of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 376.35 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(1-hydroxyethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 150754981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).