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

C17H15N5O2S2 — CID 1479362

IUPAC(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H15N5O2S2/c1-17(11-7-9-13(10-8-11)22(23)24)14-18-15(25)20(21(14)16(26)19-17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,25)(H,19,26)/t14-,17+/m0/s1
InChIKeyOTEHUHFNVVBGEZ-WMLDXEAASA-N
MW385.47 g/mol
LogP2.64
Rot. Bonds3

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

(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 1479362) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID1479362
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1
InChIInChI=1S/C17H15N5O2S2/c1-17(11-7-9-13(10-8-11)22(23)24)14-18-15(25)20(21(14)16(26)19-17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,25)(H,19,26)/t14-,17+/m0/s1
InChIKeyOTEHUHFNVVBGEZ-WMLDXEAASA-N
XLogP2.64
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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7,7,7a-trimethyl-3-(4-nitrophenyl)-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dione
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azanium nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of (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) is (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccccc1.
What is the InChIKey of (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is OTEHUHFNVVBGEZ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-17(11-7-9-13(10-8-11)22(23)24)14-18-15(25)20(21(14)16(26)19-17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,25)(H,19,26)/t14-,17+/m0/s1.
What are the key properties of (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
(7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 385.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-methyl-7-(4-nitrophenyl)-3-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 1479362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).