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

C9H15N5O3S — CID 107782945

IUPAC2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
SMILESCC(Sc1nc(=O)c(=O)[nH]n1C)C(C)C(=O)NN
InChIInChI=1S/C9H15N5O3S/c1-4(6(15)12-10)5(2)18-9-11-7(16)8(17)13-14(9)3/h4-5H,10H2,1-3H3,(H,12,15)(H,13,17)
InChIKeyMDENVKFCNWYKAZ-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.42
Rot. Bonds4

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

2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide (PubChem CID 107782945) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
PubChem CID107782945
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide
SMILESCC(Sc1nc(=O)c(=O)[nH]n1C)C(C)C(=O)NN
InChIInChI=1S/C9H15N5O3S/c1-4(6(15)12-10)5(2)18-9-11-7(16)8(17)13-14(9)3/h4-5H,10H2,1-3H3,(H,12,15)(H,13,17)
InChIKeyMDENVKFCNWYKAZ-UHFFFAOYSA-N
XLogP-1.42
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.42
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]butanehydrazide?
The IUPAC name of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide (CID 107782945) is 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide.
What is the SMILES notation for 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
The canonical SMILES for 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide is CC(Sc1nc(=O)c(=O)[nH]n1C)C(C)C(=O)NN.
What is the InChIKey of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
The InChIKey is MDENVKFCNWYKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-4(6(15)12-10)5(2)18-9-11-7(16)8(17)13-14(9)3/h4-5H,10H2,1-3H3,(H,12,15)(H,13,17).
What are the key properties of 2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide?
2-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanehydrazide has a molecular weight of 273.32 g/mol, XLogP of -1.42, 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]butanehydrazide is sourced from PubChem (CID 107782945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).