methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate

C12H14N4O2 — CID 22400939

IUPACmethyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1cc(C)cc(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-4-9(2)6-10(5-8)12-13-14-15-16(12)7-11(17)18-3/h4-6H,7H2,1-3H3
InChIKeyUEBRSWDJXCNHQV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.13
Rot. Bonds3

About methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate

methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate (PubChem CID 22400939) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate
PubChem CID22400939
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1cc(C)cc(C)c1
InChIInChI=1S/C12H14N4O2/c1-8-4-9(2)6-10(5-8)12-13-14-15-16(12)7-11(17)18-3/h4-6H,7H2,1-3H3
InChIKeyUEBRSWDJXCNHQV-UHFFFAOYSA-N
XLogP1.13
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9421568
3-[5-(3-fluoro-5-methylphenyl)tetrazol-1-yl]propanoic acid
CID 113396072
2-[5-(4-methylphenyl)tetrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 9421161
2-[5-(3,4,5-trifluorophenyl)tetrazol-1-yl]acetic acid
CID 66040770
methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
CID 115354877
methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
3-(1-butyltetrazol-5-yl)-5-methylaniline
CID 113396325
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
methyl 3-(5-methyltetrazol-1-yl)propanoate
CID 59922425
3-methyl-5-[1-(2-propan-2-yloxyethyl)tetrazol-5-yl]aniline
CID 104765155
2-[5-(4-bromophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate (CID 22400939) is methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate?
The InChIKey is UEBRSWDJXCNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-4-9(2)6-10(5-8)12-13-14-15-16(12)7-11(17)18-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate?
methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate has a molecular weight of 246.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3,5-dimethylphenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 22400939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).