3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide

C8H13N5O3S — CID 107782925

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
SMILESCC(CC(=O)NN)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N5O3S/c1-4(3-5(14)11-9)17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16)
InChIKeyGHKNYVPAZWLGKQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.67
Rot. Bonds4

About 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide (PubChem CID 107782925) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
PubChem CID107782925
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
SMILESCC(CC(=O)NN)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H13N5O3S/c1-4(3-5(14)11-9)17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16)
InChIKeyGHKNYVPAZWLGKQ-UHFFFAOYSA-N
XLogP-1.67
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide (CID 107782925) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide is CC(CC(=O)NN)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
The InChIKey is GHKNYVPAZWLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-4(3-5(14)11-9)17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide has a molecular weight of 259.29 g/mol, XLogP of -1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide is sourced from PubChem (CID 107782925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).