3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile

C15H17N5O2S — CID 60517871

IUPAC3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nnnn2CC2CCCO2)c1
InChIInChI=1S/C15H17N5O2S/c16-10-12-3-1-4-13(9-12)22-7-8-23-15-17-18-19-20(15)11-14-5-2-6-21-14/h1,3-4,9,14H,2,5-8,11H2
InChIKeyVWNAXPIKWYHGJR-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile

3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile (PubChem CID 60517871) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
PubChem CID60517871
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nnnn2CC2CCCO2)c1
InChIInChI=1S/C15H17N5O2S/c16-10-12-3-1-4-13(9-12)22-7-8-23-15-17-18-19-20(15)11-14-5-2-6-21-14/h1,3-4,9,14H,2,5-8,11H2
InChIKeyVWNAXPIKWYHGJR-UHFFFAOYSA-N
XLogP1.89
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The IUPAC name of 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile (CID 60517871) is 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The canonical SMILES for 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile is N#Cc1cccc(OCCSc2nnnn2CC2CCCO2)c1.
What is the InChIKey of 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The InChIKey is VWNAXPIKWYHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c16-10-12-3-1-4-13(9-12)22-7-8-23-15-17-18-19-20(15)11-14-5-2-6-21-14/h1,3-4,9,14H,2,5-8,11H2.
What are the key properties of 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile has a molecular weight of 331.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile is sourced from PubChem (CID 60517871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).