methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate

C12H14N4O2 — CID 12967956

IUPACmethyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1nnnc1C
InChIInChI=1S/C12H14N4O2/c1-9-13-14-15-16(9)11(12(17)18-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyHIHRMQNNVYZIPD-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate

methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate (PubChem CID 12967956) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate
PubChem CID12967956
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1nnnc1C
InChIInChI=1S/C12H14N4O2/c1-9-13-14-15-16(9)11(12(17)18-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyHIHRMQNNVYZIPD-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate (CID 12967956) is methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1nnnc1C.
What is the InChIKey of methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate?
The InChIKey is HIHRMQNNVYZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-13-14-15-16(9)11(12(17)18-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate?
methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate has a molecular weight of 246.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 12967956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).