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

C7H9N5S — CID 83814389

IUPAC5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)[nH][nH]2)nn1C
InChIInChI=1S/C7H9N5S/c1-4-3-5(11-12(4)2)6-8-7(13)10-9-6/h3H,1-2H3,(H2,8,9,10,13)
InChIKeyCICLHKMZGNUUGJ-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.18
Rot. Bonds1

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

5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 83814389) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID83814389
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)[nH][nH]2)nn1C
InChIInChI=1S/C7H9N5S/c1-4-3-5(11-12(4)2)6-8-7(13)10-9-6/h3H,1-2H3,(H2,8,9,10,13)
InChIKeyCICLHKMZGNUUGJ-UHFFFAOYSA-N
XLogP1.18
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 83814389) is 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1cc(-c2nc(=S)[nH][nH]2)nn1C.
What is the InChIKey of 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CICLHKMZGNUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-4-3-5(11-12(4)2)6-8-7(13)10-9-6/h3H,1-2H3,(H2,8,9,10,13).
What are the key properties of 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 195.25 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-dimethylpyrazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 83814389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).