2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione

C12H10N4O2S — CID 1397542

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nc(SCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C12H10N4O2S/c1-7-13-12(15-14-7)19-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyBLFVIJWZYUSVBN-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.46
Rot. Bonds3

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 1397542) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID1397542
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nc(SCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C12H10N4O2S/c1-7-13-12(15-14-7)19-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyBLFVIJWZYUSVBN-UHFFFAOYSA-N
XLogP1.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
2-(2-((5-amino-4H-1,2,4-triazol-3-yl)thio)ethyl)isoindoline-1,3-dione
CID 735118
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-[2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-ethyl]-isoindole-1,3-dione
CID 784116
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4826694
2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 7877353
2-(3-Benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573848
Ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66573849
2-(3-Methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573913
2-(3-Methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573914

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 1397542) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is Cc1nc(SCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is BLFVIJWZYUSVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-7-13-12(15-14-7)19-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 274.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 1397542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).