4-amino-2H-triazine-5-thione

C3H4N4S — CID 68762394

IUPAC4-amino-2H-triazine-5-thione
SMILESNc1n[nH]ncc1=S
InChIInChI=1S/C3H4N4S/c4-3-2(8)1-5-7-6-3/h1H,(H,7,8)(H2,4,5,6)
InChIKeyQKPHLXMFVBFTDD-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.12
Rot. Bonds

About 4-amino-2H-triazine-5-thione

4-amino-2H-triazine-5-thione (PubChem CID 68762394) has the molecular formula C3H4N4S and a molecular weight of 128.16 g/mol. Its IUPAC name is 4-amino-2H-triazine-5-thione.

Molecular Properties

Compound Name4-amino-2H-triazine-5-thione
PubChem CID68762394
Molecular FormulaC3H4N4S
Molecular Weight128.16 g/mol
Exact Mass128.02
IUPAC Name4-amino-2H-triazine-5-thione
SMILESNc1n[nH]ncc1=S
InChIInChI=1S/C3H4N4S/c4-3-2(8)1-5-7-6-3/h1H,(H,7,8)(H2,4,5,6)
InChIKeyQKPHLXMFVBFTDD-UHFFFAOYSA-N
XLogP0.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2H-triazine-5-thione?
The IUPAC name of 4-amino-2H-triazine-5-thione (CID 68762394) is 4-amino-2H-triazine-5-thione.
What is the SMILES notation for 4-amino-2H-triazine-5-thione?
The canonical SMILES for 4-amino-2H-triazine-5-thione is Nc1n[nH]ncc1=S.
What is the InChIKey of 4-amino-2H-triazine-5-thione?
The InChIKey is QKPHLXMFVBFTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4S/c4-3-2(8)1-5-7-6-3/h1H,(H,7,8)(H2,4,5,6).
What are the key properties of 4-amino-2H-triazine-5-thione?
4-amino-2H-triazine-5-thione has a molecular weight of 128.16 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2H-triazine-5-thione is sourced from PubChem (CID 68762394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).