3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione

C13H15ClN4S2 — CID 134876960

IUPAC3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccc(Cl)cc3)C(=S)NC21C
InChIInChI=1S/C13H15ClN4S2/c1-12(2)13(3)16-10(19)17(18(13)11(20)15-12)9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H,15,20)(H,16,19)
InChIKeyOHKDRWFTLLHPNW-UHFFFAOYSA-N
MW326.88 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione

3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 134876960) has the molecular formula C13H15ClN4S2 and a molecular weight of 326.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID134876960
Molecular FormulaC13H15ClN4S2
Molecular Weight326.88 g/mol
Exact Mass326.04
IUPAC Name3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCC1(C)NC(=S)N2N(c3ccc(Cl)cc3)C(=S)NC21C
InChIInChI=1S/C13H15ClN4S2/c1-12(2)13(3)16-10(19)17(18(13)11(20)15-12)9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H,15,20)(H,16,19)
InChIKeyOHKDRWFTLLHPNW-UHFFFAOYSA-N
XLogP2.63
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 52.63
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 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 134876960) is 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.
What is the SMILES notation for 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is CC1(C)NC(=S)N2N(c3ccc(Cl)cc3)C(=S)NC21C.
What is the InChIKey of 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is OHKDRWFTLLHPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S2/c1-12(2)13(3)16-10(19)17(18(13)11(20)15-12)9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H,15,20)(H,16,19).
What are the key properties of 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 326.88 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 134876960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).