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

C34H27N5OS — CID 10437626

IUPAC4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
SMILESCOc1ccc(N2C(=S)N(c3ccccc3)N3N(c4ccccc4)N=C(c4ccccc4)C23c2ccccc2)cc1
InChIInChI=1S/C34H27N5OS/c1-40-31-24-22-28(23-25-31)36-33(41)37(29-18-10-4-11-19-29)39-34(36,27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)35-38(39)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyJFIONQQOFZMCLE-UHFFFAOYSA-N
MW553.69 g/mol
LogP7.22
Rot. Bonds6

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

4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione (PubChem CID 10437626) has the molecular formula C34H27N5OS and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
PubChem CID10437626
Molecular FormulaC34H27N5OS
Molecular Weight553.69 g/mol
Exact Mass553.19
IUPAC Name4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione
SMILESCOc1ccc(N2C(=S)N(c3ccccc3)N3N(c4ccccc4)N=C(c4ccccc4)C23c2ccccc2)cc1
InChIInChI=1S/C34H27N5OS/c1-40-31-24-22-28(23-25-31)36-33(41)37(29-18-10-4-11-19-29)39-34(36,27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)35-38(39)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyJFIONQQOFZMCLE-UHFFFAOYSA-N
XLogP7.22
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione (CID 10437626) is 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione is COc1ccc(N2C(=S)N(c3ccccc3)N3N(c4ccccc4)N=C(c4ccccc4)C23c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
The InChIKey is JFIONQQOFZMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5OS/c1-40-31-24-22-28(23-25-31)36-33(41)37(29-18-10-4-11-19-29)39-34(36,27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)35-38(39)30-20-12-5-13-21-30/h2-25H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione?
4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione has a molecular weight of 553.69 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,3,3a,6-tetraphenyl-[1,2,4]triazolo[1,5-c]triazole-5-thione is sourced from PubChem (CID 10437626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).