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

C10H11N5O3S — CID 82994323

IUPAC1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one
SMILESCCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O3S/c1-2-11-10-7(12-13-19-10)5-14-4-3-9(16)8(6-14)15(17)18/h3-4,6,11H,2,5H2,1H3
InChIKeyCALCOVIFVLJNLW-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.09
Rot. Bonds5

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

1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one (PubChem CID 82994323) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one
PubChem CID82994323
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one
SMILESCCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O3S/c1-2-11-10-7(12-13-19-10)5-14-4-3-9(16)8(6-14)15(17)18/h3-4,6,11H,2,5H2,1H3
InChIKeyCALCOVIFVLJNLW-UHFFFAOYSA-N
XLogP1.09
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one (CID 82994323) is 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one is CCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one?
The InChIKey is CALCOVIFVLJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-2-11-10-7(12-13-19-10)5-14-4-3-9(16)8(6-14)15(17)18/h3-4,6,11H,2,5H2,1H3.
What are the key properties of 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one?
1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one has a molecular weight of 281.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 82994323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).