1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H17ClN6O3 — CID 120867542

IUPAC1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C15H16N6O3.ClH/c1-10(16-2)7-14-18-15(24-19-14)11-3-4-12(13(8-11)21(22)23)20-6-5-17-9-20;/h3-6,8-10,16H,7H2,1-2H3;1H
InChIKeyDUJKDYBKUZBYND-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.40
Rot. Bonds6

About 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867542) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867542
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Name1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C15H16N6O3.ClH/c1-10(16-2)7-14-18-15(24-19-14)11-3-4-12(13(8-11)21(22)23)20-6-5-17-9-20;/h3-6,8-10,16H,7H2,1-2H3;1H
InChIKeyDUJKDYBKUZBYND-UHFFFAOYSA-N
XLogP2.40
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868765
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
N-methyl-1-[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120869514
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866559
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
N-methyl-1-[5-(4-methyl-3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866360
N-methyl-1-[5-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120865715

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867542) is 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is DUJKDYBKUZBYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3.ClH/c1-10(16-2)7-14-18-15(24-19-14)11-3-4-12(13(8-11)21(22)23)20-6-5-17-9-20;/h3-6,8-10,16H,7H2,1-2H3;1H.
What are the key properties of 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 364.79 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).