3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile

C14H17N5O — CID 51096553

IUPAC3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
SMILESCC(C)(C)c1nnnn1CCOc1cccc(C#N)c1
InChIInChI=1S/C14H17N5O/c1-14(2,3)13-16-17-18-19(13)7-8-20-12-6-4-5-11(9-12)10-15/h4-6,9H,7-8H2,1-3H3
InChIKeyDRUJLDJWHHLUQH-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.92
Rot. Bonds4

About 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile

3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile (PubChem CID 51096553) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
PubChem CID51096553
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
SMILESCC(C)(C)c1nnnn1CCOc1cccc(C#N)c1
InChIInChI=1S/C14H17N5O/c1-14(2,3)13-16-17-18-19(13)7-8-20-12-6-4-5-11(9-12)10-15/h4-6,9H,7-8H2,1-3H3
InChIKeyDRUJLDJWHHLUQH-UHFFFAOYSA-N
XLogP1.92
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
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3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
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3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
CID 79468674
4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 56821598
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile (CID 51096553) is 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile is CC(C)(C)c1nnnn1CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile?
The InChIKey is DRUJLDJWHHLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-14(2,3)13-16-17-18-19(13)7-8-20-12-6-4-5-11(9-12)10-15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile?
3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 51096553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).