1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane

C13H23N5O — CID 3697764

IUPAC1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane
SMILESC1CCCN(Cc2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C13H23N5O/c1-2-4-8-17(7-3-1)11-13-14-15-16-18(13)10-12-6-5-9-19-12/h12H,1-11H2
InChIKeyCHKGESZCNQHBMI-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.23
Rot. Bonds4

About 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane

1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane (PubChem CID 3697764) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane
PubChem CID3697764
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane
SMILESC1CCCN(Cc2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C13H23N5O/c1-2-4-8-17(7-3-1)11-13-14-15-16-18(13)10-12-6-5-9-19-12/h12H,1-11H2
InChIKeyCHKGESZCNQHBMI-UHFFFAOYSA-N
XLogP1.23
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane (CID 3697764) is 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane is C1CCCN(Cc2nnnn2CC2CCCO2)CC1.
What is the InChIKey of 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is CHKGESZCNQHBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-4-8-17(7-3-1)11-13-14-15-16-18(13)10-12-6-5-9-19-12/h12H,1-11H2.
What are the key properties of 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane?
1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 265.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 3697764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).