4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile

C16H19N5OS — CID 27047613

IUPAC4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C16H19N5OS/c17-12-13-6-8-15(9-7-13)22-10-11-23-16-18-19-20-21(16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyXHIIWSKBOAMKOI-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.22
Rot. Bonds6

About 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile

4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile (PubChem CID 27047613) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile
PubChem CID27047613
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C16H19N5OS/c17-12-13-6-8-15(9-7-13)22-10-11-23-16-18-19-20-21(16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2
InChIKeyXHIIWSKBOAMKOI-UHFFFAOYSA-N
XLogP3.22
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile (CID 27047613) is 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
The InChIKey is XHIIWSKBOAMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c17-12-13-6-8-15(9-7-13)22-10-11-23-16-18-19-20-21(16)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2.
What are the key properties of 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile?
4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile has a molecular weight of 329.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 27047613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).