2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C12H9N5O4S — CID 9344987

IUPAC2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)o1
InChIInChI=1S/C12H9N5O4S/c1-7-13-14-10(20-7)6-22-12-16-15-11(21-12)8-3-2-4-9(5-8)17(18)19/h2-5H,6H2,1H3
InChIKeyMABIWNYDUUOWPR-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 9344987) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID9344987
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)o1
InChIInChI=1S/C12H9N5O4S/c1-7-13-14-10(20-7)6-22-12-16-15-11(21-12)8-3-2-4-9(5-8)17(18)19/h2-5H,6H2,1H3
InChIKeyMABIWNYDUUOWPR-UHFFFAOYSA-N
XLogP2.63
TPSA120.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-(3-nitrophenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 9344233
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole
CID 9344875
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 9344987) is 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1nnc(CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)o1.
What is the InChIKey of 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is MABIWNYDUUOWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c1-7-13-14-10(20-7)6-22-12-16-15-11(21-12)8-3-2-4-9(5-8)17(18)19/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 319.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9344987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).