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

C17H16ClN3S — CID 949991

IUPAC(1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)[C@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C17H16ClN3S/c18-15-10-5-4-9-14(15)16-19-11-6-12-20(19)17(22)21(16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2/t16-/m1/s1
InChIKeyQISSZKUTKJUFEM-MRXNPFEDSA-N
MW329.86 g/mol
LogP4.07
Rot. Bonds2

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

(1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 949991) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID949991
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name(1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)[C@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C17H16ClN3S/c18-15-10-5-4-9-14(15)16-19-11-6-12-20(19)17(22)21(16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2/t16-/m1/s1
InChIKeyQISSZKUTKJUFEM-MRXNPFEDSA-N
XLogP4.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.07
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 (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 949991) is (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is S=C1N(c2ccccc2)[C@H](c2ccccc2Cl)N2CCCN12.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is QISSZKUTKJUFEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-15-10-5-4-9-14(15)16-19-11-6-12-20(19)17(22)21(16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2/t16-/m1/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
(1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 329.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).