(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C14H12N4O4S — CID 692258

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C14H12N4O4S/c1-8-15-14(17-16-8)23-6-11(19)22-7-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5H,6-7H2,1H3,(H,15,16,17)
InChIKeyUVKSWJXKCSXRAB-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.00
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 692258) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID692258
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCc1nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C14H12N4O4S/c1-8-15-14(17-16-8)23-6-11(19)22-7-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5H,6-7H2,1H3,(H,15,16,17)
InChIKeyUVKSWJXKCSXRAB-UHFFFAOYSA-N
XLogP1.00
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 692258) is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is Cc1nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is UVKSWJXKCSXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-8-15-14(17-16-8)23-6-11(19)22-7-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5H,6-7H2,1H3,(H,15,16,17).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 332.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 692258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).