methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate

C16H15N5O3 — CID 102411161

IUPACmethyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(-c3ccc(N)cc3OC)n2)cc1
InChIInChI=1S/C16H15N5O3/c1-23-14-9-12(17)7-8-13(14)21-19-15(18-20-21)10-3-5-11(6-4-10)16(22)24-2/h3-9H,17H2,1-2H3
InChIKeyVZNAMMHNRWLELW-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate

methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate (PubChem CID 102411161) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
PubChem CID102411161
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Namemethyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(-c3ccc(N)cc3OC)n2)cc1
InChIInChI=1S/C16H15N5O3/c1-23-14-9-12(17)7-8-13(14)21-19-15(18-20-21)10-3-5-11(6-4-10)16(22)24-2/h3-9H,17H2,1-2H3
InChIKeyVZNAMMHNRWLELW-UHFFFAOYSA-N
XLogP1.71
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate
CID 178124723
3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
CID 178124715
1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
CID 9196152
2-[2-[2-[2-[4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoyl]oxyethoxy]ethoxy]ethoxy]ethyl 4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102143178
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
CID 55841019
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
CID 71999533
ethane;methyl 4-(5-amino-2-methylphenyl)benzoate
CID 142234774
methyl 4-[2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]-2-oxoacetyl]benzoate
CID 172869627
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[3-methoxy-4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 1140637
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate (CID 102411161) is methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate is COC(=O)c1ccc(-c2nnn(-c3ccc(N)cc3OC)n2)cc1.
What is the InChIKey of methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate?
The InChIKey is VZNAMMHNRWLELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-23-14-9-12(17)7-8-13(14)21-19-15(18-20-21)10-3-5-11(6-4-10)16(22)24-2/h3-9H,17H2,1-2H3.
What are the key properties of methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate?
methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate has a molecular weight of 325.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate is sourced from PubChem (CID 102411161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).