1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

C12H11N3O4S — CID 1467909

IUPAC1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H11N3O4S/c1-8(16)7-20-12-14-13-11(19-12)6-9-2-4-10(5-3-9)15(17)18/h2-5H,6-7H2,1H3
InChIKeyCLTPQJXROJNHLE-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.25
Rot. Bonds6

About 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 1467909) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID1467909
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H11N3O4S/c1-8(16)7-20-12-14-13-11(19-12)6-9-2-4-10(5-3-9)15(17)18/h2-5H,6-7H2,1H3
InChIKeyCLTPQJXROJNHLE-UHFFFAOYSA-N
XLogP2.25
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (CID 1467909) is 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is CLTPQJXROJNHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-8(16)7-20-12-14-13-11(19-12)6-9-2-4-10(5-3-9)15(17)18/h2-5H,6-7H2,1H3.
What are the key properties of 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 293.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1467909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).