4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile

C17H21N5 — CID 84759416

IUPAC4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnnc2CCC2CCCCC2)cc1
InChIInChI=1S/C17H21N5/c18-12-15-6-8-16(9-7-15)13-22-17(19-20-21-22)11-10-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11,13H2
InChIKeySWGSFOGPNWWRPA-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.11
Rot. Bonds5

About 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile

4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile (PubChem CID 84759416) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile
PubChem CID84759416
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnnc2CCC2CCCCC2)cc1
InChIInChI=1S/C17H21N5/c18-12-15-6-8-16(9-7-15)13-22-17(19-20-21-22)11-10-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11,13H2
InChIKeySWGSFOGPNWWRPA-UHFFFAOYSA-N
XLogP3.11
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile (CID 84759416) is 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnnc2CCC2CCCCC2)cc1.
What is the InChIKey of 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile?
The InChIKey is SWGSFOGPNWWRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c18-12-15-6-8-16(9-7-15)13-22-17(19-20-21-22)11-10-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11,13H2.
What are the key properties of 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile?
4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-cyclohexylethyl)tetrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 84759416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).