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

C15H12N4O2S — CID 66573917

IUPAC2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESC#CCSc1nnc(CC)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12N4O2S/c1-3-9-22-15-17-16-12(4-2)18(15)19-13(20)10-7-5-6-8-11(10)14(19)21/h1,5-8H,4,9H2,2H3
InChIKeyKXRSCKUTQUGAFC-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.50
Rot. Bonds4

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

2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (PubChem CID 66573917) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
PubChem CID66573917
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione
SMILESC#CCSc1nnc(CC)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12N4O2S/c1-3-9-22-15-17-16-12(4-2)18(15)19-13(20)10-7-5-6-8-11(10)14(19)21/h1,5-8H,4,9H2,2H3
InChIKeyKXRSCKUTQUGAFC-UHFFFAOYSA-N
XLogP1.50
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione (CID 66573917) is 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is C#CCSc1nnc(CC)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
The InChIKey is KXRSCKUTQUGAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-3-9-22-15-17-16-12(4-2)18(15)19-13(20)10-7-5-6-8-11(10)14(19)21/h1,5-8H,4,9H2,2H3.
What are the key properties of 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione?
2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione has a molecular weight of 312.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 66573917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).