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

C8H13N5O3S — CID 107782921

IUPAC2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide
SMILESCC(CSc1nc(=O)c(=O)[nH]n1C)C(=O)NN
InChIInChI=1S/C8H13N5O3S/c1-4(5(14)11-9)3-17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16)
InChIKeyIXWNTEKXVPCYCG-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.81
Rot. Bonds4

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

2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide (PubChem CID 107782921) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide
PubChem CID107782921
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide
SMILESCC(CSc1nc(=O)c(=O)[nH]n1C)C(=O)NN
InChIInChI=1S/C8H13N5O3S/c1-4(5(14)11-9)3-17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16)
InChIKeyIXWNTEKXVPCYCG-UHFFFAOYSA-N
XLogP-1.81
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 ≤ 5-1.81
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 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide?
The IUPAC name of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide (CID 107782921) is 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide.
What is the SMILES notation for 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide?
The canonical SMILES for 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide is CC(CSc1nc(=O)c(=O)[nH]n1C)C(=O)NN.
What is the InChIKey of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide?
The InChIKey is IXWNTEKXVPCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-4(5(14)11-9)3-17-8-10-6(15)7(16)12-13(8)2/h4H,3,9H2,1-2H3,(H,11,14)(H,12,16).
What are the key properties of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide?
2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide has a molecular weight of 259.29 g/mol, XLogP of -1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanehydrazide is sourced from PubChem (CID 107782921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).