3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H8N8O3S — CID 80930259

IUPAC3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ncnc(NN)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C7H8N8O3S/c1-14-6(16)12-13-7(14)19-5-3(15(17)18)4(11-8)9-2-10-5/h2H,8H2,1H3,(H,12,16)(H,9,10,11)
InChIKeyBHFOSLGRDFREDD-UHFFFAOYSA-N
MW284.26 g/mol
LogP-0.76
Rot. Bonds4

About 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80930259) has the molecular formula C7H8N8O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80930259
Molecular FormulaC7H8N8O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ncnc(NN)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C7H8N8O3S/c1-14-6(16)12-13-7(14)19-5-3(15(17)18)4(11-8)9-2-10-5/h2H,8H2,1H3,(H,12,16)(H,9,10,11)
InChIKeyBHFOSLGRDFREDD-UHFFFAOYSA-N
XLogP-0.76
TPSA157.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 80929075
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929026
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 106928878
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80929228
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80929023
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 114235264
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
CID 80927305
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 104604941

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 80930259) is 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ncnc(NN)c2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BHFOSLGRDFREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N8O3S/c1-14-6(16)12-13-7(14)19-5-3(15(17)18)4(11-8)9-2-10-5/h2H,8H2,1H3,(H,12,16)(H,9,10,11).
What are the key properties of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.26 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80930259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).