1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen

C2H7N3S — CID 171653817

IUPAC1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen
SMILESS=c1nc[nH][nH]1.[H][H].[H][H]
InChIInChI=1S/C2H3N3S.2H2/c6-2-3-1-4-5-2;;/h1H,(H2,3,4,5,6);2*1H
InChIKeySGPGDZWLBQOFOJ-UHFFFAOYSA-N
MW105.17 g/mol
LogP0.96
Rot. Bonds

About 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen

1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen (PubChem CID 171653817) has the molecular formula C2H7N3S and a molecular weight of 105.17 g/mol. Its IUPAC name is 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen.

Molecular Properties

Compound Name1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen
PubChem CID171653817
Molecular FormulaC2H7N3S
Molecular Weight105.17 g/mol
Exact Mass105.04
IUPAC Name1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen
SMILESS=c1nc[nH][nH]1.[H][H].[H][H]
InChIInChI=1S/C2H3N3S.2H2/c6-2-3-1-4-5-2;;/h1H,(H2,3,4,5,6);2*1H
InChIKeySGPGDZWLBQOFOJ-UHFFFAOYSA-N
XLogP0.96
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen?
The IUPAC name of 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen (CID 171653817) is 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen.
What is the SMILES notation for 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen?
The canonical SMILES for 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen is S=c1nc[nH][nH]1.[H][H].[H][H].
What is the InChIKey of 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen?
The InChIKey is SGPGDZWLBQOFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3S.2H2/c6-2-3-1-4-5-2;;/h1H,(H2,3,4,5,6);2*1H.
What are the key properties of 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen?
1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen has a molecular weight of 105.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydro-1,2,4-triazole-3-thione;molecular hydrogen is sourced from PubChem (CID 171653817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).