(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C11H14N4S — CID 7327352

IUPAC(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCN1C(=S)N2CCCN2[C@H]1c1cccnc1
InChIInChI=1S/C11H14N4S/c1-13-10(9-4-2-5-12-8-9)14-6-3-7-15(14)11(13)16/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyUVTXKNYSQIYWFN-JTQLQIEISA-N
MW234.33 g/mol
LogP1.23
Rot. Bonds1

About (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 7327352) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID7327352
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCN1C(=S)N2CCCN2[C@H]1c1cccnc1
InChIInChI=1S/C11H14N4S/c1-13-10(9-4-2-5-12-8-9)14-6-3-7-15(14)11(13)16/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1
InChIKeyUVTXKNYSQIYWFN-JTQLQIEISA-N
XLogP1.23
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 7321708
(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 7220031
(1R)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 7220032
2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3159759
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
CID 159245541
CID 159245541
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341
3-(1-methylpyrrolidin-2-yl)pyridine;zinc
CID 67468212
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
zinc;3-(1-methylpyrrolidin-2-yl)pyridine;oxygen(2-)
CID 157051312
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 7327352) is (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is CN1C(=S)N2CCCN2[C@H]1c1cccnc1.
What is the InChIKey of (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is UVTXKNYSQIYWFN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N4S/c1-13-10(9-4-2-5-12-8-9)14-6-3-7-15(14)11(13)16/h2,4-5,8,10H,3,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
(1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 234.33 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 7327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).