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

C11H12N4O2 — CID 15007249

IUPACmethyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)11-12-13-14-15(11)7-10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyPLWHYBADSZEMJQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.82
Rot. Bonds3

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

methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate (PubChem CID 15007249) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate
PubChem CID15007249
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1ccc(C)cc1
InChIInChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)11-12-13-14-15(11)7-10(16)17-2/h3-6H,7H2,1-2H3
InChIKeyPLWHYBADSZEMJQ-UHFFFAOYSA-N
XLogP0.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate (CID 15007249) is methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate?
The InChIKey is PLWHYBADSZEMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-3-5-9(6-4-8)11-12-13-14-15(11)7-10(16)17-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate?
methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate has a molecular weight of 232.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 15007249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).