2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione

C24H16N6O2S — CID 45257526

IUPAC2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)c1nn2c(-c3ccncc3)nnc2s1
InChIInChI=1S/C24H16N6O2S/c31-22-17-8-4-5-9-18(17)23(32)29(22)19(14-15-6-2-1-3-7-15)21-28-30-20(26-27-24(30)33-21)16-10-12-25-13-11-16/h1-13,19H,14H2/t19-/m0/s1
InChIKeyRVSSAITVCMUITA-IBGZPJMESA-N
MW452.50 g/mol
LogP3.83
Rot. Bonds5

About 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione

2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione (PubChem CID 45257526) has the molecular formula C24H16N6O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
PubChem CID45257526
Molecular FormulaC24H16N6O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Name2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)c1nn2c(-c3ccncc3)nnc2s1
InChIInChI=1S/C24H16N6O2S/c31-22-17-8-4-5-9-18(17)23(32)29(22)19(14-15-6-2-1-3-7-15)21-28-30-20(26-27-24(30)33-21)16-10-12-25-13-11-16/h1-13,19H,14H2/t19-/m0/s1
InChIKeyRVSSAITVCMUITA-IBGZPJMESA-N
XLogP3.83
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
CID 51421107
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41130163
1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 82044608
3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 82159493
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
CID 4900670
6-[(Z)-2-phenylethenyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 92858141
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione (CID 45257526) is 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H](Cc1ccccc1)c1nn2c(-c3ccncc3)nnc2s1.
What is the InChIKey of 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RVSSAITVCMUITA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H16N6O2S/c31-22-17-8-4-5-9-18(17)23(32)29(22)19(14-15-6-2-1-3-7-15)21-28-30-20(26-27-24(30)33-21)16-10-12-25-13-11-16/h1-13,19H,14H2/t19-/m0/s1.
What are the key properties of 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione?
2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione has a molecular weight of 452.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 45257526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).