2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione

C13H13N5O2S — CID 12803378

IUPAC2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESCn1nnnc1SCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N5O2S/c1-17-13(14-15-16-17)21-8-4-7-18-11(19)9-5-2-3-6-10(9)12(18)20/h2-3,5-6H,4,7-8H2,1H3
InChIKeyZMCWRWQBTOKHIY-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.99
Rot. Bonds5

About 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione

2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione (PubChem CID 12803378) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
PubChem CID12803378
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESCn1nnnc1SCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N5O2S/c1-17-13(14-15-16-17)21-8-4-7-18-11(19)9-5-2-3-6-10(9)12(18)20/h2-3,5-6H,4,7-8H2,1H3
InChIKeyZMCWRWQBTOKHIY-UHFFFAOYSA-N
XLogP0.99
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione (CID 12803378) is 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione is Cn1nnnc1SCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is ZMCWRWQBTOKHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-17-13(14-15-16-17)21-8-4-7-18-11(19)9-5-2-3-6-10(9)12(18)20/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 303.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 12803378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).