2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

C14H10N4O2S — CID 66573914

IUPAC2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESC#CCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H10N4O2S/c1-3-8-21-14-16-15-9(2)17(14)18-12(19)10-6-4-5-7-11(10)13(18)20/h1,4-7H,8H2,2H3
InChIKeyJOHALCZPHJVAME-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.24
Rot. Bonds3

About 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione

2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (PubChem CID 66573914) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
PubChem CID66573914
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESC#CCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H10N4O2S/c1-3-8-21-14-16-15-9(2)17(14)18-12(19)10-6-4-5-7-11(10)13(18)20/h1,4-7H,8H2,2H3
InChIKeyJOHALCZPHJVAME-UHFFFAOYSA-N
XLogP1.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
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-[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573850
2-[3-Methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573851
2-(3-Methyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573913
2-(3-Methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573915
2-[3-[(2-Chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
CID 66573916
2-(3-Ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573917
2-(3-Ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573918
2-(3-Benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
CID 66573919

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (CID 66573914) is 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is C#CCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The InChIKey is JOHALCZPHJVAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-3-8-21-14-16-15-9(2)17(14)18-12(19)10-6-4-5-7-11(10)13(18)20/h1,4-7H,8H2,2H3.
What are the key properties of 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione has a molecular weight of 298.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 66573914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).