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

C14H12N4O4S — CID 3240399

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12N4O4S/c1-17-7-15-16-14(17)23-6-11(19)22-8-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5,7H,6,8H2,1H3
InChIKeyUTBVEYSMDFQQKR-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.70
Rot. Bonds5

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

(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 3240399) 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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID3240399
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12N4O4S/c1-17-7-15-16-14(17)23-6-11(19)22-8-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5,7H,6,8H2,1H3
InChIKeyUTBVEYSMDFQQKR-UHFFFAOYSA-N
XLogP0.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 3240399) is (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is UTBVEYSMDFQQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-17-7-15-16-14(17)23-6-11(19)22-8-18-12(20)9-4-2-3-5-10(9)13(18)21/h2-5,7H,6,8H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 332.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3240399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).