3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C8H9N7O3S — CID 80929026

IUPAC3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(NN)ccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C8H9N7O3S/c1-14-7(16)12-13-8(14)19-6-4(15(17)18)2-3-5(10-6)11-9/h2-3H,9H2,1H3,(H,10,11)(H,12,16)
InChIKeyHYJBCXLMALQPLT-UHFFFAOYSA-N
MW283.27 g/mol
LogP-0.15
Rot. Bonds4

About 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80929026) has the molecular formula C8H9N7O3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80929026
Molecular FormulaC8H9N7O3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(NN)ccc2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C8H9N7O3S/c1-14-7(16)12-13-8(14)19-6-4(15(17)18)2-3-5(10-6)11-9/h2-3H,9H2,1H3,(H,10,11)(H,12,16)
InChIKeyHYJBCXLMALQPLT-UHFFFAOYSA-N
XLogP-0.15
TPSA144.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
(5-nitro-6-thiophen-2-ylsulfanyl-2-pyridinyl)hydrazine
CID 80924380
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883600
(5-nitro-6-propylsulfanyl-2-pyridinyl)hydrazine
CID 80924423
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80929228
3-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80979774
[6-(3-chlorophenyl)sulfanyl-5-nitro-2-pyridinyl]hydrazine
CID 80923607
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 104605012
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 80889283

Frequently Asked Questions

What is the IUPAC name of 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 80929026) is 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(NN)ccc2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HYJBCXLMALQPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O3S/c1-14-7(16)12-13-8(14)19-6-4(15(17)18)2-3-5(10-6)11-9/h2-3H,9H2,1H3,(H,10,11)(H,12,16).
What are the key properties of 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.27 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80929026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).