N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H9N5O3S — CID 3776014

IUPACN-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9N5O3S/c18-9(5-21-12-13-6-14-15-12)16-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-4,6H,5H2,(H,16,18)(H,13,14,15)
InChIKeyCJNFVHBCOCHFGJ-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.22
Rot. Bonds4

About N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3776014) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3776014
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9N5O3S/c18-9(5-21-12-13-6-14-15-12)16-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-4,6H,5H2,(H,16,18)(H,13,14,15)
InChIKeyCJNFVHBCOCHFGJ-UHFFFAOYSA-N
XLogP0.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
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 N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3776014) is N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is CJNFVHBCOCHFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-9(5-21-12-13-6-14-15-12)16-17-10(19)7-3-1-2-4-8(7)11(17)20/h1-4,6H,5H2,(H,16,18)(H,13,14,15).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 303.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3776014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).