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

C19H28N4S2 — CID 134924460

IUPAC3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCCCCCCc1ccc(N2C(=S)NC3(C)N2C(=S)NC3(C)C)cc1
InChIInChI=1S/C19H28N4S2/c1-5-6-7-8-9-14-10-12-15(13-11-14)22-16(24)21-19(4)18(2,3)20-17(25)23(19)22/h10-13H,5-9H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyYHWJJGPRGMSIQL-UHFFFAOYSA-N
MW376.60 g/mol
LogP4.10
Rot. Bonds6

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

3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (PubChem CID 134924460) has the molecular formula C19H28N4S2 and a molecular weight of 376.60 g/mol. Its IUPAC name is 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione.

Molecular Properties

Compound Name3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
PubChem CID134924460
Molecular FormulaC19H28N4S2
Molecular Weight376.60 g/mol
Exact Mass376.18
IUPAC Name3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione
SMILESCCCCCCc1ccc(N2C(=S)NC3(C)N2C(=S)NC3(C)C)cc1
InChIInChI=1S/C19H28N4S2/c1-5-6-7-8-9-14-10-12-15(13-11-14)22-16(24)21-19(4)18(2,3)20-17(25)23(19)22/h10-13H,5-9H2,1-4H3,(H,20,25)(H,21,24)
InChIKeyYHWJJGPRGMSIQL-UHFFFAOYSA-N
XLogP4.10
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The IUPAC name of 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione (CID 134924460) is 3-(4-hexylphenyl)-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-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The canonical SMILES for 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is CCCCCCc1ccc(N2C(=S)NC3(C)N2C(=S)NC3(C)C)cc1.
What is the InChIKey of 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
The InChIKey is YHWJJGPRGMSIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S2/c1-5-6-7-8-9-14-10-12-15(13-11-14)22-16(24)21-19(4)18(2,3)20-17(25)23(19)22/h10-13H,5-9H2,1-4H3,(H,20,25)(H,21,24).
What are the key properties of 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione?
3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione has a molecular weight of 376.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylphenyl)-7,7,7a-trimethyl-1,6-dihydroimidazo[1,5-b][1,2,4]triazole-2,5-dithione is sourced from PubChem (CID 134924460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).