[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate

C12H14N4O2 — CID 122372255

IUPAC[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-9(18-10(2)17)8-16-14-12(13-15-16)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyHSZWYNAXOKFSFP-VIFPVBQESA-N
MW246.27 g/mol
LogP1.29
Rot. Bonds4

About [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate

[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate (PubChem CID 122372255) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate
PubChem CID122372255
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-9(18-10(2)17)8-16-14-12(13-15-16)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyHSZWYNAXOKFSFP-VIFPVBQESA-N
XLogP1.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate (CID 122372255) is [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate is CC(=O)O[C@@H](C)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate?
The InChIKey is HSZWYNAXOKFSFP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(18-10(2)17)8-16-14-12(13-15-16)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate?
[(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate has a molecular weight of 246.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-phenyltetrazol-2-yl)propan-2-yl] acetate is sourced from PubChem (CID 122372255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).