(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

C17H16N4S2 — CID 1476604

IUPAC(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@@]1(c2ccccc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H16N4S2/c1-17(12-8-4-2-5-9-12)14-18-15(22)20(21(14)16(23)19-17)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,18,22)(H,19,23)/t14-,17-/m0/s1
InChIKeyOBGAHUXKCOFNDS-YOEHRIQHSA-N
MW340.48 g/mol
LogP2.73
Rot. Bonds2

About (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione

(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 1476604) has the molecular formula C17H16N4S2 and a molecular weight of 340.48 g/mol. Its IUPAC name is (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID1476604
Molecular FormulaC17H16N4S2
Molecular Weight340.48 g/mol
Exact Mass340.08
IUPAC Name(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@@]1(c2ccccc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H16N4S2/c1-17(12-8-4-2-5-9-12)14-18-15(22)20(21(14)16(23)19-17)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,18,22)(H,19,23)/t14-,17-/m0/s1
InChIKeyOBGAHUXKCOFNDS-YOEHRIQHSA-N
XLogP2.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 1476604) is (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is C[C@@]1(c2ccccc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1.
What is the InChIKey of (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is OBGAHUXKCOFNDS-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H16N4S2/c1-17(12-8-4-2-5-9-12)14-18-15(22)20(21(14)16(23)19-17)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,18,22)(H,19,23)/t14-,17-/m0/s1.
What are the key properties of (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
(7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 340.48 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-methyl-3,7-diphenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 1476604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).