1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one

C8H7N5O3S — CID 82994238

IUPAC1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
SMILESNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3,9H2
InChIKeySDFVVGNZRHYGCK-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.24
Rot. Bonds3

About 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one

1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one (PubChem CID 82994238) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
PubChem CID82994238
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
SMILESNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3,9H2
InChIKeySDFVVGNZRHYGCK-UHFFFAOYSA-N
XLogP0.24
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[(5-Aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 62195226
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]pyridin-4-one
CID 62880699
1-[(5-Aminothiadiazol-4-yl)methyl]pyridin-4-one
CID 62881026
1-[(5-Chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
CID 80602075
3-Nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one
CID 82993894
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-4-one
CID 82993895
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one
CID 82994074
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one
CID 82994323
1-[(5-Aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one
CID 113359331
3-Bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one
CID 113359336

Frequently Asked Questions

What is the IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one (CID 82994238) is 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one is Nc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The InChIKey is SDFVVGNZRHYGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3,9H2.
What are the key properties of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one has a molecular weight of 253.24 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).