(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

C18H18N4OS2 — CID 1479355

IUPAC(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCOc1ccc(N2C(=S)N[C@@H]3N2C(=S)N[C@]3(C)c2ccccc2)cc1
InChIInChI=1S/C18H18N4OS2/c1-18(12-6-4-3-5-7-12)15-19-16(24)21(22(15)17(25)20-18)13-8-10-14(23-2)11-9-13/h3-11,15H,1-2H3,(H,19,24)(H,20,25)/t15-,18-/m1/s1
InChIKeyVYVXBEFYZHTMSX-CRAIPNDOSA-N
MW370.50 g/mol
LogP2.74
Rot. Bonds3

About (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 1479355) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID1479355
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCOc1ccc(N2C(=S)N[C@@H]3N2C(=S)N[C@]3(C)c2ccccc2)cc1
InChIInChI=1S/C18H18N4OS2/c1-18(12-6-4-3-5-7-12)15-19-16(24)21(22(15)17(25)20-18)13-8-10-14(23-2)11-9-13/h3-11,15H,1-2H3,(H,19,24)(H,20,25)/t15-,18-/m1/s1
InChIKeyVYVXBEFYZHTMSX-CRAIPNDOSA-N
XLogP2.74
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 1476604
(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 1479377
(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 1479362
(5S)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599629
(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599639
(5S)-3-(4-methoxyphenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129164
(5R)-5-[(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 35264581
1-methoxy-4-(1,2,2-triphenylcyclopropyl)benzene
CID 12846254
(5S)-1-(4-methoxyphenyl)-2,2-dimethyl-5-phenylpyrrolidine
CID 135021339
1,3-bis(4-methoxyphenyl)-5,5-diphenylimidazolidine-2,4-dione
CID 135011161
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065

Frequently Asked Questions

What is the IUPAC name of (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 1479355) is (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is COc1ccc(N2C(=S)N[C@@H]3N2C(=S)N[C@]3(C)c2ccccc2)cc1.
What is the InChIKey of (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is VYVXBEFYZHTMSX-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-18(12-6-4-3-5-7-12)15-19-16(24)21(22(15)17(25)20-18)13-8-10-14(23-2)11-9-13/h3-11,15H,1-2H3,(H,19,24)(H,20,25)/t15-,18-/m1/s1.
What are the key properties of (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 370.50 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 1479355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).