N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H13N9O2S — CID 80912949

IUPACN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NC2CCS(=O)(=O)C2)nc(-n2cncn2)n1
InChIInChI=1S/C9H13N9O2S/c10-17-8-14-7(13-6-1-2-21(19,20)3-6)15-9(16-8)18-5-11-4-12-18/h4-6H,1-3,10H2,(H2,13,14,15,16,17)
InChIKeyGLSPPTXMJXWLSG-UHFFFAOYSA-N
MW311.33 g/mol
LogP-1.66
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80912949) has the molecular formula C9H13N9O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80912949
Molecular FormulaC9H13N9O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNNc1nc(NC2CCS(=O)(=O)C2)nc(-n2cncn2)n1
InChIInChI=1S/C9H13N9O2S/c10-17-8-14-7(13-6-1-2-21(19,20)3-6)15-9(16-8)18-5-11-4-12-18/h4-6H,1-3,10H2,(H2,13,14,15,16,17)
InChIKeyGLSPPTXMJXWLSG-UHFFFAOYSA-N
XLogP-1.66
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.33
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869890
N-cyclobutyl-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80918885
N-(1-cyclopentylethyl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80906636
N-(cyclobutylmethyl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80894340
2-N-cycloheptyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80772602
2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772132
4-chloro-N-cyclohexyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869193
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
N-[(3R)-1,1-dioxothiolan-3-yl]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 35520657
[4-(3,5-dimethylpiperidin-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80912010
4-hydrazinyl-N-(thian-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80929006
[4-piperazin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80918042

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80912949) is N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is NNc1nc(NC2CCS(=O)(=O)C2)nc(-n2cncn2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is GLSPPTXMJXWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N9O2S/c10-17-8-14-7(13-6-1-2-21(19,20)3-6)15-9(16-8)18-5-11-4-12-18/h4-6H,1-3,10H2,(H2,13,14,15,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 311.33 g/mol, XLogP of -1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80912949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).