3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

C19H26N6 — CID 3229272

IUPAC3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1
InChIInChI=1S/C19H26N6/c1-19(2,3)25-18(21-22-23-25)17(24-11-6-4-5-7-12-24)16-10-8-9-15(13-16)14-20/h8-10,13,17H,4-7,11-12H2,1-3H3
InChIKeyAAHBQAFTBVEAOZ-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.27
Rot. Bonds3

About 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 3229272) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
PubChem CID3229272
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1
InChIInChI=1S/C19H26N6/c1-19(2,3)25-18(21-22-23-25)17(24-11-6-4-5-7-12-24)16-10-8-9-15(13-16)14-20/h8-10,13,17H,4-7,11-12H2,1-3H3
InChIKeyAAHBQAFTBVEAOZ-UHFFFAOYSA-N
XLogP3.27
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (CID 3229272) is 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is AAHBQAFTBVEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-19(2,3)25-18(21-22-23-25)17(24-11-6-4-5-7-12-24)16-10-8-9-15(13-16)14-20/h8-10,13,17H,4-7,11-12H2,1-3H3.
What are the key properties of 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 3229272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).