4-(disulfanyl)-2H-triazole

C2H3N3S2 — CID 19884581

IUPAC4-(disulfanyl)-2H-triazole
SMILESSSc1cn[nH]n1
InChIInChI=1S/C2H3N3S2/c6-7-2-1-3-5-4-2/h1,6H,(H,3,4,5)
InChIKeyZFNMERJUJFCFOV-UHFFFAOYSA-N
MW133.20 g/mol
LogP0.74
Rot. Bonds1

About 4-(disulfanyl)-2H-triazole

4-(disulfanyl)-2H-triazole (PubChem CID 19884581) has the molecular formula C2H3N3S2 and a molecular weight of 133.20 g/mol. Its IUPAC name is 4-(disulfanyl)-2H-triazole.

Molecular Properties

Compound Name4-(disulfanyl)-2H-triazole
PubChem CID19884581
Molecular FormulaC2H3N3S2
Molecular Weight133.20 g/mol
Exact Mass132.98
IUPAC Name4-(disulfanyl)-2H-triazole
SMILESSSc1cn[nH]n1
InChIInChI=1S/C2H3N3S2/c6-7-2-1-3-5-4-2/h1,6H,(H,3,4,5)
InChIKeyZFNMERJUJFCFOV-UHFFFAOYSA-N
XLogP0.74
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(disulfanyl)-2H-triazole?
The IUPAC name of 4-(disulfanyl)-2H-triazole (CID 19884581) is 4-(disulfanyl)-2H-triazole.
What is the SMILES notation for 4-(disulfanyl)-2H-triazole?
The canonical SMILES for 4-(disulfanyl)-2H-triazole is SSc1cn[nH]n1.
What is the InChIKey of 4-(disulfanyl)-2H-triazole?
The InChIKey is ZFNMERJUJFCFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3S2/c6-7-2-1-3-5-4-2/h1,6H,(H,3,4,5).
What are the key properties of 4-(disulfanyl)-2H-triazole?
4-(disulfanyl)-2H-triazole has a molecular weight of 133.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)-2H-triazole is sourced from PubChem (CID 19884581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).