2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione

C22H22N4O2S — CID 3741617

IUPAC2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCn1c(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n[nH]c1=S
InChIInChI=1S/C22H22N4O2S/c1-2-13-25-18(23-24-22(25)29)12-4-3-5-14-26-20(27)16-10-6-8-15-9-7-11-17(19(15)16)21(26)28/h2,6-11H,1,3-5,12-14H2,(H,24,29)
InChIKeySELZTNGSHICMNL-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.29
Rot. Bonds8

About 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione

2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3741617) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3741617
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCn1c(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n[nH]c1=S
InChIInChI=1S/C22H22N4O2S/c1-2-13-25-18(23-24-22(25)29)12-4-3-5-14-26-20(27)16-10-6-8-15-9-7-11-17(19(15)16)21(26)28/h2,6-11H,1,3-5,12-14H2,(H,24,29)
InChIKeySELZTNGSHICMNL-UHFFFAOYSA-N
XLogP4.29
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione (CID 3741617) is 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione is C=CCn1c(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n[nH]c1=S.
What is the InChIKey of 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SELZTNGSHICMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-13-25-18(23-24-22(25)29)12-4-3-5-14-26-20(27)16-10-6-8-15-9-7-11-17(19(15)16)21(26)28/h2,6-11H,1,3-5,12-14H2,(H,24,29).
What are the key properties of 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 406.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3741617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).