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

C12H11N5O2S — CID 735118

IUPAC2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESNc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C12H11N5O2S/c13-11-14-12(16-15-11)20-6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16)
InChIKeyUVRJLGRUYQVUNT-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.78
Rot. Bonds4

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

2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 735118) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID735118
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESNc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C12H11N5O2S/c13-11-14-12(16-15-11)20-6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16)
InChIKeyUVRJLGRUYQVUNT-UHFFFAOYSA-N
XLogP0.78
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-isoindole-1,3(2H)-dione
CID 2488254
(2H-[1,2,4]Triazol-3-ylsulfanyl)-acetic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 650854
2-[2-[(3-Methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1259407
3-(1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)propanamide
CID 2324609
2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 221080
2-[2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-ethyl]-isoindole-1,3-dione
CID 784116
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-(3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
CID 127025849
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl [(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetate
CID 3240399
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4826694
2-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,2-benzoselenazol-3-one
CID 127026691
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4H-[1,2,4]triazol-3-yl)-butyramide
CID 581129

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 735118) is 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is Nc1nc(SCCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is UVRJLGRUYQVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c13-11-14-12(16-15-11)20-6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16).
What are the key properties of 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 289.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 735118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).