3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile

C18H17N5OS — CID 60515030

IUPAC3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
SMILESCc1cccc(-n2nnnc2SCCOc2cccc(C#N)c2)c1C
InChIInChI=1S/C18H17N5OS/c1-13-5-3-8-17(14(13)2)23-18(20-21-22-23)25-10-9-24-16-7-4-6-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3
InChIKeyZNYFZYJIEQHLKJ-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile

3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile (PubChem CID 60515030) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
PubChem CID60515030
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
SMILESCc1cccc(-n2nnnc2SCCOc2cccc(C#N)c2)c1C
InChIInChI=1S/C18H17N5OS/c1-13-5-3-8-17(14(13)2)23-18(20-21-22-23)25-10-9-24-16-7-4-6-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3
InChIKeyZNYFZYJIEQHLKJ-UHFFFAOYSA-N
XLogP3.32
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.32
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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Related Compounds

3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516534
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60517871
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481
1-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(4-ethoxyphenoxy)propan-2-ol
CID 17475751
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763
3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 78901135
N-(3-cyanophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647313

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The IUPAC name of 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile (CID 60515030) is 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The canonical SMILES for 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile is Cc1cccc(-n2nnnc2SCCOc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
The InChIKey is ZNYFZYJIEQHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-13-5-3-8-17(14(13)2)23-18(20-21-22-23)25-10-9-24-16-7-4-6-15(11-16)12-19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile?
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile has a molecular weight of 351.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile is sourced from PubChem (CID 60515030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).