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

C18H18N4O3S — CID 3608991

IUPAC1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCOc1ccc(C2N(c3ccc([N+](=O)[O-])cc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-16-9-3-13(4-10-16)17-19-11-2-12-20(19)18(26)21(17)14-5-7-15(8-6-14)22(23)24/h3-10,17H,2,11-12H2,1H3
InChIKeyZPKSFXNEHUQBID-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.33
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 3608991) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID3608991
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCOc1ccc(C2N(c3ccc([N+](=O)[O-])cc3)C(=S)N3CCCN23)cc1
InChIInChI=1S/C18H18N4O3S/c1-25-16-9-3-13(4-10-16)17-19-11-2-12-20(19)18(26)21(17)14-5-7-15(8-6-14)22(23)24/h3-10,17H,2,11-12H2,1H3
InChIKeyZPKSFXNEHUQBID-UHFFFAOYSA-N
XLogP3.33
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 2925111
(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 707423
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(3aS,6aR)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589417
2-(4-methoxyphenyl)-1-methyl-3-(4-nitrophenyl)imidazolidine
CID 86073103
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(1R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 92666298
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10767348
1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 3608991) is 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is COc1ccc(C2N(c3ccc([N+](=O)[O-])cc3)C(=S)N3CCCN23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is ZPKSFXNEHUQBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-25-16-9-3-13(4-10-16)17-19-11-2-12-20(19)18(26)21(17)14-5-7-15(8-6-14)22(23)24/h3-10,17H,2,11-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 370.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 3608991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).