benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate

C17H16N4O2 — CID 69386669

IUPACbenzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate
SMILESCc1ccc(C2(CC(=O)OCc3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C17H16N4O2/c1-13-7-9-15(10-8-13)17(18-20-21-19-17)11-16(22)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyAYTWAXSAFIPXCP-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.11
Rot. Bonds5

About benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate

benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate (PubChem CID 69386669) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate
PubChem CID69386669
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namebenzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate
SMILESCc1ccc(C2(CC(=O)OCc3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C17H16N4O2/c1-13-7-9-15(10-8-13)17(18-20-21-19-17)11-16(22)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyAYTWAXSAFIPXCP-UHFFFAOYSA-N
XLogP4.11
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 2-triphenylsilylacetate
CID 134956777
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl carbonochloridate;toluene
CID 86663382
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-[(4-methylphenyl)sulfanylamino]acetate
CID 129047980
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027
diethyl 2-(2-oxo-2-phenylmethoxyethyl)indene-1,1-dicarboxylate
CID 132933625
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
(4-methylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708264

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate?
The IUPAC name of benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate (CID 69386669) is benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate.
What is the SMILES notation for benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate?
The canonical SMILES for benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate is Cc1ccc(C2(CC(=O)OCc3ccccc3)N=NN=N2)cc1.
What is the InChIKey of benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate?
The InChIKey is AYTWAXSAFIPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13-7-9-15(10-8-13)17(18-20-21-19-17)11-16(22)23-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate?
benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate has a molecular weight of 308.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(4-methylphenyl)tetrazol-5-yl]acetate is sourced from PubChem (CID 69386669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).