5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione

C12H16N4S — CID 82452186

IUPAC5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(C(C)(C)C)ccc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H16N4S/c1-7-8(10-14-11(17)16-15-10)5-6-9(13-7)12(2,3)4/h5-6H,1-4H3,(H2,14,15,16,17)
InChIKeyLZDLBHXWERNWMN-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.14
Rot. Bonds1

About 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82452186) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82452186
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1nc(C(C)(C)C)ccc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C12H16N4S/c1-7-8(10-14-11(17)16-15-10)5-6-9(13-7)12(2,3)4/h5-6H,1-4H3,(H2,14,15,16,17)
InChIKeyLZDLBHXWERNWMN-UHFFFAOYSA-N
XLogP3.14
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82452186) is 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1nc(C(C)(C)C)ccc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is LZDLBHXWERNWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-7-8(10-14-11(17)16-15-10)5-6-9(13-7)12(2,3)4/h5-6H,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 248.35 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).