4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile

C15H19N5O2 — CID 56821598

IUPAC4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)c1nnnn1CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)14-17-18-19-20(14)9-12(21)10-22-13-6-4-11(8-16)5-7-13/h4-7,12,21H,9-10H2,1-3H3
InChIKeyANEAUEGCUJNKOA-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.28
Rot. Bonds5

About 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 56821598) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID56821598
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)c1nnnn1CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)14-17-18-19-20(14)9-12(21)10-22-13-6-4-11(8-16)5-7-13/h4-7,12,21H,9-10H2,1-3H3
InChIKeyANEAUEGCUJNKOA-UHFFFAOYSA-N
XLogP1.28
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(5-tert-butyltetrazol-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 94333689
4-[2-hydroxy-3-(5-phenyltetrazol-2-yl)propoxy]benzonitrile
CID 51309608
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
CID 51096553
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[2-hydroxy-3-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 51250401
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18087059
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile (CID 56821598) is 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile is CC(C)(C)c1nnnn1CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is ANEAUEGCUJNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-15(2,3)14-17-18-19-20(14)9-12(21)10-22-13-6-4-11(8-16)5-7-13/h4-7,12,21H,9-10H2,1-3H3.
What are the key properties of 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 301.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-tert-butyltetrazol-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 56821598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).