1-aminotriazole-4-carbothiohydrazide

C3H6N6S — CID 55279151

IUPAC1-aminotriazole-4-carbothiohydrazide
SMILESNNC(=S)c1cn(N)nn1
InChIInChI=1S/C3H6N6S/c4-6-3(10)2-1-9(5)8-7-2/h1H,4-5H2,(H,6,10)
InChIKeyGYGIQODQFYIDKN-UHFFFAOYSA-N
MW158.19 g/mol
LogP-1.87
Rot. Bonds1

About 1-aminotriazole-4-carbothiohydrazide

1-aminotriazole-4-carbothiohydrazide (PubChem CID 55279151) has the molecular formula C3H6N6S and a molecular weight of 158.19 g/mol. Its IUPAC name is 1-aminotriazole-4-carbothiohydrazide.

Molecular Properties

Compound Name1-aminotriazole-4-carbothiohydrazide
PubChem CID55279151
Molecular FormulaC3H6N6S
Molecular Weight158.19 g/mol
Exact Mass158.04
IUPAC Name1-aminotriazole-4-carbothiohydrazide
SMILESNNC(=S)c1cn(N)nn1
InChIInChI=1S/C3H6N6S/c4-6-3(10)2-1-9(5)8-7-2/h1H,4-5H2,(H,6,10)
InChIKeyGYGIQODQFYIDKN-UHFFFAOYSA-N
XLogP-1.87
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminotriazole-4-carbothiohydrazide?
The IUPAC name of 1-aminotriazole-4-carbothiohydrazide (CID 55279151) is 1-aminotriazole-4-carbothiohydrazide.
What is the SMILES notation for 1-aminotriazole-4-carbothiohydrazide?
The canonical SMILES for 1-aminotriazole-4-carbothiohydrazide is NNC(=S)c1cn(N)nn1.
What is the InChIKey of 1-aminotriazole-4-carbothiohydrazide?
The InChIKey is GYGIQODQFYIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6S/c4-6-3(10)2-1-9(5)8-7-2/h1H,4-5H2,(H,6,10).
What are the key properties of 1-aminotriazole-4-carbothiohydrazide?
1-aminotriazole-4-carbothiohydrazide has a molecular weight of 158.19 g/mol, XLogP of -1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminotriazole-4-carbothiohydrazide is sourced from PubChem (CID 55279151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).