(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C12H15N3S — CID 7321708

IUPAC(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCN1C(=S)N2CCCN2[C@@H]1c1ccccc1
InChIInChI=1S/C12H15N3S/c1-13-11(10-6-3-2-4-7-10)14-8-5-9-15(14)12(13)16/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m1/s1
InChIKeySAFCXZRPYXDXJO-LLVKDONJSA-N
MW233.34 g/mol
LogP1.84
Rot. Bonds1

About (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 7321708) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID7321708
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCN1C(=S)N2CCCN2[C@@H]1c1ccccc1
InChIInChI=1S/C12H15N3S/c1-13-11(10-6-3-2-4-7-10)14-8-5-9-15(14)12(13)16/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m1/s1
InChIKeySAFCXZRPYXDXJO-LLVKDONJSA-N
XLogP1.84
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 7321708) is (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is CN1C(=S)N2CCCN2[C@@H]1c1ccccc1.
What is the InChIKey of (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is SAFCXZRPYXDXJO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3S/c1-13-11(10-6-3-2-4-7-10)14-8-5-9-15(14)12(13)16/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
(1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 233.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 7321708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).