N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide

C11H8ClFN8O — CID 89342612

IUPACN'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1cnnn1
InChIInChI=1S/C11H8ClFN8O/c12-7-3-6(1-2-8(7)13)16-11(14)10-9(17-22-18-10)4-21-5-15-19-20-21/h1-3,5H,4H2,(H2,14,16)
InChIKeySALZATWQABHJJO-UHFFFAOYSA-N
MW322.69 g/mol
LogP0.93
Rot. Bonds4

About N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342612) has the molecular formula C11H8ClFN8O and a molecular weight of 322.69 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342612
Molecular FormulaC11H8ClFN8O
Molecular Weight322.69 g/mol
Exact Mass322.05
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1cnnn1
InChIInChI=1S/C11H8ClFN8O/c12-7-3-6(1-2-8(7)13)16-11(14)10-9(17-22-18-10)4-21-5-15-19-20-21/h1-3,5H,4H2,(H2,14,16)
InChIKeySALZATWQABHJJO-UHFFFAOYSA-N
XLogP0.93
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.69
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342628
N'-(3-chloro-4-fluorophenyl)-4-[[5-[3-(trifluoromethoxy)phenyl]tetrazol-2-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342689
N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342625
N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342303
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342805
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
N'-(3-chloro-4-fluorophenyl)-5-methyl-1,2-oxazole-3-carboximidamide
CID 89291608
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 150117164
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide (CID 89342612) is N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1Cn1cnnn1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is SALZATWQABHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN8O/c12-7-3-6(1-2-8(7)13)16-11(14)10-9(17-22-18-10)4-21-5-15-19-20-21/h1-3,5H,4H2,(H2,14,16).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 322.69 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).