[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C16H18N4O3 — CID 91324370

IUPAC[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccccc3)n2)O1
InChIInChI=1S/C16H18N4O3/c1-12(21)22-11-14-8-5-9-16(23-14)20-18-15(17-19-20)10-13-6-3-2-4-7-13/h2-8,14,16H,9-11H2,1H3
InChIKeyNVRYOGOJXXBTHI-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.67
Rot. Bonds5

About [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91324370) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91324370
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccccc3)n2)O1
InChIInChI=1S/C16H18N4O3/c1-12(21)22-11-14-8-5-9-16(23-14)20-18-15(17-19-20)10-13-6-3-2-4-7-13/h2-8,14,16H,9-11H2,1H3
InChIKeyNVRYOGOJXXBTHI-UHFFFAOYSA-N
XLogP1.67
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91306675
[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91523344
[2-[4-[(2-ethyltetrazol-5-yl)methyl]phenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91518981
[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816687
[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816343
(2-bromo-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 90889510
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44817201
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744

Frequently Asked Questions

What is the IUPAC name of [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91324370) is [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(n2nnc(Cc3ccccc3)n2)O1.
What is the InChIKey of [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is NVRYOGOJXXBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12(21)22-11-14-8-5-9-16(23-14)20-18-15(17-19-20)10-13-6-3-2-4-7-13/h2-8,14,16H,9-11H2,1H3.
What are the key properties of [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 314.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-benzyltetrazol-2-yl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91324370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).