2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C22H22N4O3S — CID 2699613

IUPAC2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2C(C)C)cc1
InChIInChI=1S/C22H22N4O3S/c1-14(2)26-19(15-8-10-16(29-3)11-9-15)23-24-22(26)30-13-12-25-20(27)17-6-4-5-7-18(17)21(25)28/h4-11,14H,12-13H2,1-3H3
InChIKeyHDXCLPCFUFWABH-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.92
Rot. Bonds7

About 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2699613) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID2699613
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2C(C)C)cc1
InChIInChI=1S/C22H22N4O3S/c1-14(2)26-19(15-8-10-16(29-3)11-9-15)23-24-22(26)30-13-12-25-20(27)17-6-4-5-7-18(17)21(25)28/h4-11,14H,12-13H2,1-3H3
InChIKeyHDXCLPCFUFWABH-UHFFFAOYSA-N
XLogP3.92
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3979069
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4821189
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2599448
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7278095
2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
CID 27138926
1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17440217
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7556038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 2699613) is 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is COc1ccc(-c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2C(C)C)cc1.
What is the InChIKey of 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is HDXCLPCFUFWABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(2)26-19(15-8-10-16(29-3)11-9-15)23-24-22(26)30-13-12-25-20(27)17-6-4-5-7-18(17)21(25)28/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 422.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2699613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).