5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione

C3H6N4S — CID 23471495

IUPAC5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESNCc1nc(=S)[nH][nH]1
InChIInChI=1S/C3H6N4S/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8)
InChIKeyHIWVKUUJESKXGU-UHFFFAOYSA-N
MW130.18 g/mol
LogP-0.07
Rot. Bonds1

About 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 23471495) has the molecular formula C3H6N4S and a molecular weight of 130.18 g/mol. Its IUPAC name is 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID23471495
Molecular FormulaC3H6N4S
Molecular Weight130.18 g/mol
Exact Mass130.03
IUPAC Name5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESNCc1nc(=S)[nH][nH]1
InChIInChI=1S/C3H6N4S/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8)
InChIKeyHIWVKUUJESKXGU-UHFFFAOYSA-N
XLogP-0.07
TPSA70.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 23471495) is 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione is NCc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is HIWVKUUJESKXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4S/c4-1-2-5-3(8)7-6-2/h1,4H2,(H2,5,6,7,8).
What are the key properties of 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 130.18 g/mol, XLogP of -0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 23471495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).