[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate

C13H16N4O2 — CID 122372256

IUPAC[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyOTHPDJQDDAATKL-JTQLQIEISA-N
MW260.30 g/mol
LogP1.60
Rot. Bonds4

About [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate

[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate (PubChem CID 122372256) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate
PubChem CID122372256
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cn1nnc(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyOTHPDJQDDAATKL-JTQLQIEISA-N
XLogP1.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate (CID 122372256) is [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)Cn1nnc(-c2ccc(C)cc2)n1.
What is the InChIKey of [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate?
The InChIKey is OTHPDJQDDAATKL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-4-6-12(7-5-9)13-14-16-17(15-13)8-10(2)19-11(3)18/h4-7,10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate?
[(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate has a molecular weight of 260.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-yl] acetate is sourced from PubChem (CID 122372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).