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

C12H12N4O4S — CID 3219534

IUPAC2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1)C(N)=O
InChIInChI=1S/C12H12N4O4S/c1-7(11(13)17)21-12-15-14-10(20-12)6-8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H2,13,17)
InChIKeyXGRIGLRJYVRMRR-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.53
Rot. Bonds6

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

2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 3219534) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID3219534
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1)C(N)=O
InChIInChI=1S/C12H12N4O4S/c1-7(11(13)17)21-12-15-14-10(20-12)6-8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H2,13,17)
InChIKeyXGRIGLRJYVRMRR-UHFFFAOYSA-N
XLogP1.53
TPSA125.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 3219534) is 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1)C(N)=O.
What is the InChIKey of 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is XGRIGLRJYVRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7(11(13)17)21-12-15-14-10(20-12)6-8-2-4-9(5-3-8)16(18)19/h2-5,7H,6H2,1H3,(H2,13,17).
What are the key properties of 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 308.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 3219534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).