2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione

C19H17N5O2S — CID 2383570

IUPAC2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H17N5O2S/c25-17-15-10-4-5-11-16(15)18(26)23(17)12-6-7-13-27-19-20-21-22-24(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyYLCBIBDJLRURPD-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione

2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione (PubChem CID 2383570) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione
PubChem CID2383570
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H17N5O2S/c25-17-15-10-4-5-11-16(15)18(26)23(17)12-6-7-13-27-19-20-21-22-24(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyYLCBIBDJLRURPD-UHFFFAOYSA-N
XLogP2.83
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.83
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-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione (CID 2383570) is 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is YLCBIBDJLRURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-17-15-10-4-5-11-16(15)18(26)23(17)12-6-7-13-27-19-20-21-22-24(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2.
What are the key properties of 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione?
2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 379.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenyltetrazol-5-yl)sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 2383570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).