1,2-dihydro-1,2,4-triazole-3,3-dithiol

C2H5N3S2 — CID 141449162

IUPAC1,2-dihydro-1,2,4-triazole-3,3-dithiol
SMILESSC1(S)N=CNN1
InChIInChI=1S/C2H5N3S2/c6-2(7)3-1-4-5-2/h1,5-7H,(H,3,4)
InChIKeyAWVSDDBYSPOFBB-UHFFFAOYSA-N
MW135.22 g/mol
LogP-0.41
Rot. Bonds

About 1,2-dihydro-1,2,4-triazole-3,3-dithiol

1,2-dihydro-1,2,4-triazole-3,3-dithiol (PubChem CID 141449162) has the molecular formula C2H5N3S2 and a molecular weight of 135.22 g/mol. Its IUPAC name is 1,2-dihydro-1,2,4-triazole-3,3-dithiol.

Molecular Properties

Compound Name1,2-dihydro-1,2,4-triazole-3,3-dithiol
PubChem CID141449162
Molecular FormulaC2H5N3S2
Molecular Weight135.22 g/mol
Exact Mass134.99
IUPAC Name1,2-dihydro-1,2,4-triazole-3,3-dithiol
SMILESSC1(S)N=CNN1
InChIInChI=1S/C2H5N3S2/c6-2(7)3-1-4-5-2/h1,5-7H,(H,3,4)
InChIKeyAWVSDDBYSPOFBB-UHFFFAOYSA-N
XLogP-0.41
TPSA36.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydro-1,2,4-triazole-3,3-dithiol?
The IUPAC name of 1,2-dihydro-1,2,4-triazole-3,3-dithiol (CID 141449162) is 1,2-dihydro-1,2,4-triazole-3,3-dithiol.
What is the SMILES notation for 1,2-dihydro-1,2,4-triazole-3,3-dithiol?
The canonical SMILES for 1,2-dihydro-1,2,4-triazole-3,3-dithiol is SC1(S)N=CNN1.
What is the InChIKey of 1,2-dihydro-1,2,4-triazole-3,3-dithiol?
The InChIKey is AWVSDDBYSPOFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3S2/c6-2(7)3-1-4-5-2/h1,5-7H,(H,3,4).
What are the key properties of 1,2-dihydro-1,2,4-triazole-3,3-dithiol?
1,2-dihydro-1,2,4-triazole-3,3-dithiol has a molecular weight of 135.22 g/mol, XLogP of -0.41, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydro-1,2,4-triazole-3,3-dithiol is sourced from PubChem (CID 141449162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).