2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C12H14N4O2S — CID 24869307

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCn1cnnc1SCN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C12H14N4O2S/c1-15-6-13-14-12(15)19-7-16-10(17)8-4-2-3-5-9(8)11(16)18/h6H,2-5,7H2,1H3
InChIKeyPKZJIZYSEPPYAE-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.10
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 24869307) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID24869307
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCn1cnnc1SCN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C12H14N4O2S/c1-15-6-13-14-12(15)19-7-16-10(17)8-4-2-3-5-9(8)11(16)18/h6H,2-5,7H2,1H3
InChIKeyPKZJIZYSEPPYAE-UHFFFAOYSA-N
XLogP1.10
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 24869307) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is Cn1cnnc1SCN1C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is PKZJIZYSEPPYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-15-6-13-14-12(15)19-7-16-10(17)8-4-2-3-5-9(8)11(16)18/h6H,2-5,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 278.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 24869307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).