[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C11H12N4O3S — CID 102630527

IUPAC[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H12N4O3S/c12-7-10-13-14-11(18-10)19-6-5-8-1-3-9(4-2-8)15(16)17/h1-4H,5-7,12H2
InChIKeyUVLUPIARYLDDPE-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.77
Rot. Bonds6

About [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630527) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630527
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H12N4O3S/c12-7-10-13-14-11(18-10)19-6-5-8-1-3-9(4-2-8)15(16)17/h1-4H,5-7,12H2
InChIKeyUVLUPIARYLDDPE-UHFFFAOYSA-N
XLogP1.77
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630594
N,N-dimethyl-2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467910
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
CID 66228844
2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060472
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
3-[[5-(3-amino-3-oxopropyl)sulfanyl-2-[4,5-bis[2-(4-nitrophenyl)ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanamide
CID 88897546
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55884069
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102630527) is [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCCc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is UVLUPIARYLDDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c12-7-10-13-14-11(18-10)19-6-5-8-1-3-9(4-2-8)15(16)17/h1-4H,5-7,12H2.
What are the key properties of [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 280.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).