1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione

C35H29N5O2S — CID 10483413

IUPAC1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
SMILESCOc1ccc(N2N=C(c3ccccc3)C3(c4ccccc4)N(c4ccccc4)C(=S)N(c4ccc(OC)cc4)N23)cc1
InChIInChI=1S/C35H29N5O2S/c1-41-31-22-18-29(19-23-31)38-34(43)37(28-16-10-5-11-17-28)35(27-14-8-4-9-15-27)33(26-12-6-3-7-13-26)36-39(40(35)38)30-20-24-32(42-2)25-21-30/h3-25H,1-2H3
InChIKeyQSLDXLFNMLVZMR-UHFFFAOYSA-N
MW583.72 g/mol
LogP7.22
Rot. Bonds7

About 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione

1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione (PubChem CID 10483413) has the molecular formula C35H29N5O2S and a molecular weight of 583.72 g/mol. Its IUPAC name is 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione.

Molecular Properties

Compound Name1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
PubChem CID10483413
Molecular FormulaC35H29N5O2S
Molecular Weight583.72 g/mol
Exact Mass583.20
IUPAC Name1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
SMILESCOc1ccc(N2N=C(c3ccccc3)C3(c4ccccc4)N(c4ccccc4)C(=S)N(c4ccc(OC)cc4)N23)cc1
InChIInChI=1S/C35H29N5O2S/c1-41-31-22-18-29(19-23-31)38-34(43)37(28-16-10-5-11-17-28)35(27-14-8-4-9-15-27)33(26-12-6-3-7-13-26)36-39(40(35)38)30-20-24-32(42-2)25-21-30/h3-25H,1-2H3
InChIKeyQSLDXLFNMLVZMR-UHFFFAOYSA-N
XLogP7.22
TPSA43.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The IUPAC name of 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione (CID 10483413) is 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione.
What is the SMILES notation for 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The canonical SMILES for 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione is COc1ccc(N2N=C(c3ccccc3)C3(c4ccccc4)N(c4ccccc4)C(=S)N(c4ccc(OC)cc4)N23)cc1.
What is the InChIKey of 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The InChIKey is QSLDXLFNMLVZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O2S/c1-41-31-22-18-29(19-23-31)38-34(43)37(28-16-10-5-11-17-28)35(27-14-8-4-9-15-27)33(26-12-6-3-7-13-26)36-39(40(35)38)30-20-24-32(42-2)25-21-30/h3-25H,1-2H3.
What are the key properties of 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione has a molecular weight of 583.72 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-methoxyphenyl)-3,3a,4-triphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione is sourced from PubChem (CID 10483413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).