2,3-dihydro-1H-1,2,4-triazole-3-thiol

C2H5N3S — CID 23400831

IUPAC2,3-dihydro-1H-1,2,4-triazole-3-thiol
SMILESSC1N=CNN1
InChIInChI=1S/C2H5N3S/c6-2-3-1-4-5-2/h1-2,5-6H,(H,3,4)
InChIKeyYSRDKVCIOPIIBC-UHFFFAOYSA-N
MW103.15 g/mol
LogP-0.66
Rot. Bonds

About 2,3-dihydro-1H-1,2,4-triazole-3-thiol

2,3-dihydro-1H-1,2,4-triazole-3-thiol (PubChem CID 23400831) has the molecular formula C2H5N3S and a molecular weight of 103.15 g/mol. Its IUPAC name is 2,3-dihydro-1H-1,2,4-triazole-3-thiol.

Molecular Properties

Compound Name2,3-dihydro-1H-1,2,4-triazole-3-thiol
PubChem CID23400831
Molecular FormulaC2H5N3S
Molecular Weight103.15 g/mol
Exact Mass103.02
IUPAC Name2,3-dihydro-1H-1,2,4-triazole-3-thiol
SMILESSC1N=CNN1
InChIInChI=1S/C2H5N3S/c6-2-3-1-4-5-2/h1-2,5-6H,(H,3,4)
InChIKeyYSRDKVCIOPIIBC-UHFFFAOYSA-N
XLogP-0.66
TPSA36.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1H-1,2,4-triazole-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1H-1,2,4-triazole
CID 192801
2-Methyl-1,3-dihydro-1,2,4-triazole-3-thiol
CID 22359599
2-Methylsulfanyl-1,5-dihydro-1,2,4-triazole
CID 53947278
5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol
CID 91413053
CID 140716441
CID 140716441
1,2-Dihydro-1,2,4-triazole-3,3-dithiol
CID 141449162
1,2,3-trideuterio-3H-1,2,4-triazole
CID 153704940
1,2-Dihydro-1,2,4-triazole-3-thione;molecular hydrogen
CID 171653817
3-deuterio-2,3-dihydro-1H-1,2,4-triazole
CID 176094753
1,2,3,3-Tetradeuterio-1,2,4-triazole
CID 176144885

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The IUPAC name of 2,3-dihydro-1H-1,2,4-triazole-3-thiol (CID 23400831) is 2,3-dihydro-1H-1,2,4-triazole-3-thiol.
What is the SMILES notation for 2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The canonical SMILES for 2,3-dihydro-1H-1,2,4-triazole-3-thiol is SC1N=CNN1.
What is the InChIKey of 2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The InChIKey is YSRDKVCIOPIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3S/c6-2-3-1-4-5-2/h1-2,5-6H,(H,3,4).
What are the key properties of 2,3-dihydro-1H-1,2,4-triazole-3-thiol?
2,3-dihydro-1H-1,2,4-triazole-3-thiol has a molecular weight of 103.15 g/mol, XLogP of -0.66, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-1,2,4-triazole-3-thiol is sourced from PubChem (CID 23400831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).