5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C15H9N5O7S — CID 155925583

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C15H9N5O7S/c21-18(22)11-3-1-10(2-4-11)14-16-15(27-17-14)28-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2
InChIKeyNPGQQLZCRKXWBM-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.75
Rot. Bonds7

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 155925583) has the molecular formula C15H9N5O7S and a molecular weight of 403.33 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID155925583
Molecular FormulaC15H9N5O7S
Molecular Weight403.33 g/mol
Exact Mass403.02
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C15H9N5O7S/c21-18(22)11-3-1-10(2-4-11)14-16-15(27-17-14)28-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2
InChIKeyNPGQQLZCRKXWBM-UHFFFAOYSA-N
XLogP3.75
TPSA168.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
CID 8708602
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683189
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
CID 155924553

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 155925583) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is NPGQQLZCRKXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O7S/c21-18(22)11-3-1-10(2-4-11)14-16-15(27-17-14)28-8-9-5-12(19(23)24)7-13(6-9)20(25)26/h1-7H,8H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 403.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).