1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone

C35H27N3OS — CID 3980492

IUPAC1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(SC(c3ccccc3)(c3ccccc3)c3ccccc32)N1c1ccccc1
InChIInChI=1S/C35H27N3OS/c1-26(39)33-36-38(30-22-12-5-13-23-30)35(37(33)29-20-10-4-11-21-29)32-25-15-14-24-31(32)34(40-35,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h2-25H,1H3
InChIKeyCQJGWOXYIIVCDN-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.76
Rot. Bonds5

About 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone

1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone (PubChem CID 3980492) has the molecular formula C35H27N3OS and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone
PubChem CID3980492
Molecular FormulaC35H27N3OS
Molecular Weight537.69 g/mol
Exact Mass537.19
IUPAC Name1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(SC(c3ccccc3)(c3ccccc3)c3ccccc32)N1c1ccccc1
InChIInChI=1S/C35H27N3OS/c1-26(39)33-36-38(30-22-12-5-13-23-30)35(37(33)29-20-10-4-11-21-29)32-25-15-14-24-31(32)34(40-35,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h2-25H,1H3
InChIKeyCQJGWOXYIIVCDN-UHFFFAOYSA-N
XLogP7.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone?
The IUPAC name of 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone (CID 3980492) is 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone.
What is the SMILES notation for 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone?
The canonical SMILES for 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C2(SC(c3ccccc3)(c3ccccc3)c3ccccc32)N1c1ccccc1.
What is the InChIKey of 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone?
The InChIKey is CQJGWOXYIIVCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3OS/c1-26(39)33-36-38(30-22-12-5-13-23-30)35(37(33)29-20-10-4-11-21-29)32-25-15-14-24-31(32)34(40-35,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h2-25H,1H3.
What are the key properties of 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone?
1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone has a molecular weight of 537.69 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3',3',4-tetraphenylspiro[1,2,4-triazole-5,1'-2-benzothiophene]-3-yl)ethanone is sourced from PubChem (CID 3980492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).