2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

C16H13N5O2S — CID 2587014

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1
InChIInChI=1S/C16H13N5O2S/c1-9-7-10(2)21-15(17-9)18-16(19-21)24-8-20-13(22)11-5-3-4-6-12(11)14(20)23/h3-7H,8H2,1-2H3
InChIKeyPZTJXZRLZPUTPC-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.09
Rot. Bonds3

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2587014) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID2587014
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1
InChIInChI=1S/C16H13N5O2S/c1-9-7-10(2)21-15(17-9)18-16(19-21)24-8-20-13(22)11-5-3-4-6-12(11)14(20)23/h3-7H,8H2,1-2H3
InChIKeyPZTJXZRLZPUTPC-UHFFFAOYSA-N
XLogP2.09
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
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 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 2587014) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is PZTJXZRLZPUTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-9-7-10(2)21-15(17-9)18-16(19-21)24-8-20-13(22)11-5-3-4-6-12(11)14(20)23/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 339.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2587014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).