1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide

C9H16N6O3S — CID 55214993

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C9H16N6O3S/c10-11-9(16)8-7-15(13-12-8)2-1-14-3-5-19(17,18)6-4-14/h7H,1-6,10H2,(H,11,16)
InChIKeyQSTKYNAXSAVXMM-UHFFFAOYSA-N
MW288.33 g/mol
LogP-2.39
Rot. Bonds4

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide (PubChem CID 55214993) has the molecular formula C9H16N6O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide
PubChem CID55214993
Molecular FormulaC9H16N6O3S
Molecular Weight288.33 g/mol
Exact Mass288.10
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide
SMILESNNC(=O)c1cn(CCN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C9H16N6O3S/c10-11-9(16)8-7-15(13-12-8)2-1-14-3-5-19(17,18)6-4-14/h7H,1-6,10H2,(H,11,16)
InChIKeyQSTKYNAXSAVXMM-UHFFFAOYSA-N
XLogP-2.39
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide (CID 55214993) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide is NNC(=O)c1cn(CCN2CCS(=O)(=O)CC2)nn1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide?
The InChIKey is QSTKYNAXSAVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O3S/c10-11-9(16)8-7-15(13-12-8)2-1-14-3-5-19(17,18)6-4-14/h7H,1-6,10H2,(H,11,16).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide has a molecular weight of 288.33 g/mol, XLogP of -2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 55214993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).