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

C19H21N3OS — CID 707423

IUPAC(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCOc1ccc(N2C(=S)N3CCCN3[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18-20-12-3-13-21(20)19(24)22(18)16-8-10-17(23-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyWPXUGXPODBIHGN-SFHVURJKSA-N
MW339.46 g/mol
LogP3.73
Rot. Bonds3

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

(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 707423) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID707423
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCOc1ccc(N2C(=S)N3CCCN3[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18-20-12-3-13-21(20)19(24)22(18)16-8-10-17(23-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyWPXUGXPODBIHGN-SFHVURJKSA-N
XLogP3.73
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.73
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

1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 3608991
1-(3-methoxyphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 5197835
(1R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 92666298
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 950519
2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3784133
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
2,5-bis(4-methoxyphenyl)-1,3-bis(4-methylphenyl)-2,3-dihydropyrrole
CID 90120132
(1S,4R)-2-(4-methoxyphenyl)-11-methyl-1-(4-methylphenyl)-2,11-diazadispiro[3.0.55.24]dodecane-3,12-dione
CID 175653518
1-(113C)methoxy-4-methylbenzene
CID 166176950
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 707423) is (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is COc1ccc(N2C(=S)N3CCCN3[C@@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is WPXUGXPODBIHGN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18-20-12-3-13-21(20)19(24)22(18)16-8-10-17(23-2)11-9-16/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 339.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).