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

C17H14Cl2N4S2 — CID 1479377

IUPAC(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4S2/c1-17(10-2-4-11(18)5-3-10)14-20-15(24)22(23(14)16(25)21-17)13-8-6-12(19)7-9-13/h2-9,14H,1H3,(H,20,24)(H,21,25)/t14-,17-/m0/s1
InChIKeyCEEKAUKKCDPUKD-YOEHRIQHSA-N
MW409.37 g/mol
LogP4.03
Rot. Bonds2

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

(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 1479377) has the molecular formula C17H14Cl2N4S2 and a molecular weight of 409.37 g/mol. Its IUPAC name is (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID1479377
Molecular FormulaC17H14Cl2N4S2
Molecular Weight409.37 g/mol
Exact Mass408.00
IUPAC Name(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N4S2/c1-17(10-2-4-11(18)5-3-10)14-20-15(24)22(23(14)16(25)21-17)13-8-6-12(19)7-9-13/h2-9,14H,1H3,(H,20,24)(H,21,25)/t14-,17-/m0/s1
InChIKeyCEEKAUKKCDPUKD-YOEHRIQHSA-N
XLogP4.03
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.03
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)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of (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) is (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is C[C@@]1(c2ccc(Cl)cc2)NC(=S)N2[C@@H]1NC(=S)N2c1ccc(Cl)cc1.
What is the InChIKey of (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is CEEKAUKKCDPUKD-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H14Cl2N4S2/c1-17(10-2-4-11(18)5-3-10)14-20-15(24)22(23(14)16(25)21-17)13-8-6-12(19)7-9-13/h2-9,14H,1H3,(H,20,24)(H,21,25)/t14-,17-/m0/s1.
What are the key properties of (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione?
(7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 409.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-3,7-bis(4-chlorophenyl)-7-methyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 1479377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).