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

C2H6N4S — CID 91413053

IUPAC5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol
SMILESNC1=NC(S)NN1
InChIInChI=1S/C2H6N4S/c3-1-4-2(7)6-5-1/h2,6-7H,(H3,3,4,5)
InChIKeyMPHZFTOIHPMKAI-UHFFFAOYSA-N
MW118.17 g/mol
LogP-1.38
Rot. Bonds

About 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol

5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol (PubChem CID 91413053) has the molecular formula C2H6N4S and a molecular weight of 118.17 g/mol. Its IUPAC name is 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol.

Molecular Properties

Compound Name5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol
PubChem CID91413053
Molecular FormulaC2H6N4S
Molecular Weight118.17 g/mol
Exact Mass118.03
IUPAC Name5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol
SMILESNC1=NC(S)NN1
InChIInChI=1S/C2H6N4S/c3-1-4-2(7)6-5-1/h2,6-7H,(H3,3,4,5)
InChIKeyMPHZFTOIHPMKAI-UHFFFAOYSA-N
XLogP-1.38
TPSA62.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The IUPAC name of 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol (CID 91413053) is 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol.
What is the SMILES notation for 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The canonical SMILES for 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol is NC1=NC(S)NN1.
What is the InChIKey of 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol?
The InChIKey is MPHZFTOIHPMKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4S/c3-1-4-2(7)6-5-1/h2,6-7H,(H3,3,4,5).
What are the key properties of 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol?
5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol has a molecular weight of 118.17 g/mol, XLogP of -1.38, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dihydro-1H-1,2,4-triazole-3-thiol is sourced from PubChem (CID 91413053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).