methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate

C13H16N4O2 — CID 647427

IUPACmethyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
SMILESCCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1
InChIInChI=1S/C13H16N4O2/c1-3-10-4-6-11(7-5-10)13-14-16-17(15-13)9-8-12(18)19-2/h4-7H,3,8-9H2,1-2H3
InChIKeySXESLUJHEBYPFX-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate

methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate (PubChem CID 647427) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
PubChem CID647427
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
SMILESCCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1
InChIInChI=1S/C13H16N4O2/c1-3-10-4-6-11(7-5-10)13-14-16-17(15-13)9-8-12(18)19-2/h4-7H,3,8-9H2,1-2H3
InChIKeySXESLUJHEBYPFX-UHFFFAOYSA-N
XLogP1.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 1150140
ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
CID 23559158
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
[2-(4-ethylphenyl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
CID 8807248
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-methylphenyl)tetrazol-2-yl]propanoate
CID 1150139
methyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate
CID 860890
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
N-(4-ethylphenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490049
methyl 3-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propanoate
CID 59674678
2-[5-[4-(2-methoxy-2-oxoethoxy)phenyl]tetrazol-2-yl]acetic acid
CID 1134074
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
CID 71999533
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
CID 1150142

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate (CID 647427) is methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate is CCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1.
What is the InChIKey of methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate?
The InChIKey is SXESLUJHEBYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-10-4-6-11(7-5-10)13-14-16-17(15-13)9-8-12(18)19-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate?
methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate has a molecular weight of 260.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 647427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).