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

C10H9N3O3S — CID 1084442

IUPAC2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3
InChIKeyJTVJAMKZNXJIHP-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.58
Rot. Bonds4

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

2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 1084442) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID1084442
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3
InChIKeyJTVJAMKZNXJIHP-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-[(4-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 1084442) is 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1nnc(SCc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is JTVJAMKZNXJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-methyl-5-[(4-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-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 1084442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).