(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide

C13H17N5O4S — CID 8968601

IUPAC(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide
SMILESC/C=C/C=C/C(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N5O4S/c1-4-5-6-7-9(19)14-15-10(20)8-23-11-12(21)17(2)13(22)18(3)16-11/h4-7H,8H2,1-3H3,(H,14,19)(H,15,20)/b5-4+,7-6+
InChIKeyJPUYMFYKFDJPLI-YTXTXJHMSA-N
MW339.38 g/mol
LogP-1.15
Rot. Bonds5

About (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide

(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide (PubChem CID 8968601) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide.

Molecular Properties

Compound Name(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide
PubChem CID8968601
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide
SMILESC/C=C/C=C/C(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N5O4S/c1-4-5-6-7-9(19)14-15-10(20)8-23-11-12(21)17(2)13(22)18(3)16-11/h4-7H,8H2,1-3H3,(H,14,19)(H,15,20)/b5-4+,7-6+
InChIKeyJPUYMFYKFDJPLI-YTXTXJHMSA-N
XLogP-1.15
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide?
The IUPAC name of (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide (CID 8968601) is (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide.
What is the SMILES notation for (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide?
The canonical SMILES for (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide is C/C=C/C=C/C(=O)NNC(=O)CSc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide?
The InChIKey is JPUYMFYKFDJPLI-YTXTXJHMSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-4-5-6-7-9(19)14-15-10(20)8-23-11-12(21)17(2)13(22)18(3)16-11/h4-7H,8H2,1-3H3,(H,14,19)(H,15,20)/b5-4+,7-6+.
What are the key properties of (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide?
(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide has a molecular weight of 339.38 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide is sourced from PubChem (CID 8968601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).