2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione

C23H25N5O2S — CID 16535844

IUPAC2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione
SMILESCCCCc1ccc(-n2nnnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H25N5O2S/c1-2-3-8-17-11-13-18(14-12-17)28-23(24-25-26-28)31-16-7-6-15-27-21(29)19-9-4-5-10-20(19)22(27)30/h4-5,9-14H,2-3,6-8,15-16H2,1H3
InChIKeyHPIAGEIPTMYQRY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.17
Rot. Bonds10

About 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione

2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione (PubChem CID 16535844) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione
PubChem CID16535844
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione
SMILESCCCCc1ccc(-n2nnnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H25N5O2S/c1-2-3-8-17-11-13-18(14-12-17)28-23(24-25-26-28)31-16-7-6-15-27-21(29)19-9-4-5-10-20(19)22(27)30/h4-5,9-14H,2-3,6-8,15-16H2,1H3
InChIKeyHPIAGEIPTMYQRY-UHFFFAOYSA-N
XLogP4.17
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
1-(4-butylphenyl)-5-[(1-propyltetrazol-5-yl)methylsulfanyl]tetrazole
CID 78812765
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 7455481
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 16535892
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112780364
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 51287849
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112780368
4-[4-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564136

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione (CID 16535844) is 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione is CCCCc1ccc(-n2nnnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is HPIAGEIPTMYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-2-3-8-17-11-13-18(14-12-17)28-23(24-25-26-28)31-16-7-6-15-27-21(29)19-9-4-5-10-20(19)22(27)30/h4-5,9-14H,2-3,6-8,15-16H2,1H3.
What are the key properties of 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione?
2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 435.55 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 16535844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).