2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

C12H11N5O2S — CID 17401702

IUPAC2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1nnnc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N5O2S/c1-2-17-12(13-14-15-17)20-7-16-10(18)8-5-3-4-6-9(8)11(16)19/h3-6H,2,7H2,1H3
InChIKeyKMOUWXBKRRKFCR-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.04
Rot. Bonds4

About 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 17401702) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID17401702
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1nnnc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11N5O2S/c1-2-17-12(13-14-15-17)20-7-16-10(18)8-5-3-4-6-9(8)11(16)19/h3-6H,2,7H2,1H3
InChIKeyKMOUWXBKRRKFCR-UHFFFAOYSA-N
XLogP1.04
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.04
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-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (CID 17401702) is 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is CCn1nnnc1SCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is KMOUWXBKRRKFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-2-17-12(13-14-15-17)20-7-16-10(18)8-5-3-4-6-9(8)11(16)19/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 289.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 17401702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).