3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one

C11H13N5O3S — CID 82993894

IUPAC3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one
SMILESCCCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O3S/c1-2-4-12-11-8(13-14-20-11)6-15-5-3-10(17)9(7-15)16(18)19/h3,5,7,12H,2,4,6H2,1H3
InChIKeySSMZVERJVWXISW-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.48
Rot. Bonds6

About 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one

3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one (PubChem CID 82993894) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one
PubChem CID82993894
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one
SMILESCCCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O3S/c1-2-4-12-11-8(13-14-20-11)6-15-5-3-10(17)9(7-15)16(18)19/h3,5,7,12H,2,4,6H2,1H3
InChIKeySSMZVERJVWXISW-UHFFFAOYSA-N
XLogP1.48
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.48
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 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one (CID 82993894) is 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one is CCCNc1snnc1Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one?
The InChIKey is SSMZVERJVWXISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-2-4-12-11-8(13-14-20-11)6-15-5-3-10(17)9(7-15)16(18)19/h3,5,7,12H,2,4,6H2,1H3.
What are the key properties of 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one?
3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one has a molecular weight of 295.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyridin-4-one is sourced from PubChem (CID 82993894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).