4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide

C11H11N5O3S — CID 2386030

IUPAC4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H11N5O3S/c12-14-8(17)7-3-1-6(2-4-7)5-20-10-9(18)13-11(19)16-15-10/h1-4H,5,12H2,(H,14,17)(H2,13,16,18,19)
InChIKeyVJJGMUCWTYUBAM-UHFFFAOYSA-N
MW293.31 g/mol
LogP-0.65
Rot. Bonds4

About 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide

4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide (PubChem CID 2386030) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide
PubChem CID2386030
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H11N5O3S/c12-14-8(17)7-3-1-6(2-4-7)5-20-10-9(18)13-11(19)16-15-10/h1-4H,5,12H2,(H,14,17)(H2,13,16,18,19)
InChIKeyVJJGMUCWTYUBAM-UHFFFAOYSA-N
XLogP-0.65
TPSA133.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide (CID 2386030) is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is VJJGMUCWTYUBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c12-14-8(17)7-3-1-6(2-4-7)5-20-10-9(18)13-11(19)16-15-10/h1-4H,5,12H2,(H,14,17)(H2,13,16,18,19).
What are the key properties of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide?
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 293.31 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 2386030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).