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

C10H9N3O3S — CID 1467973

IUPAC2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-3-2-4-9(5-8)13(14)15/h2-5H,6H2,1H3
InChIKeyDBOCUPXBKWUZQS-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.58
Rot. Bonds4

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

2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 1467973) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID1467973
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-3-2-4-9(5-8)13(14)15/h2-5H,6H2,1H3
InChIKeyDBOCUPXBKWUZQS-UHFFFAOYSA-N
XLogP2.58
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 978222
CID 978222
CID 127046546
CID 127046546
CID 56968612
CID 56968612
CID 86301076
CID 86301076
CID 1084442
CID 1084442
CID 172466666
CID 172466666
CID 6110349
CID 6110349
CID 17418235
CID 17418235
CID 21215155
CID 21215155
CID 21215169
CID 21215169
CID 62253090
CID 62253090
CID 63332027
CID 63332027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 1467973) is 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1nnc(SCc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is DBOCUPXBKWUZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-3-2-4-9(5-8)13(14)15/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 251.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 1467973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).