[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate

C15H12N4O2 — CID 856194

IUPAC[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H12N4O2/c1-11-5-7-12(8-6-11)15(20)21-14-4-2-3-13(9-14)19-10-16-17-18-19/h2-10H,1H3
InChIKeyURPJLLVJNZUCGS-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.19
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate

[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate (PubChem CID 856194) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate
PubChem CID856194
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H12N4O2/c1-11-5-7-12(8-6-11)15(20)21-14-4-2-3-13(9-14)19-10-16-17-18-19/h2-10H,1H3
InChIKeyURPJLLVJNZUCGS-UHFFFAOYSA-N
XLogP2.19
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
[3-(Tetrazol-1-yl)phenyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998845
[3-(Tetrazol-1-yl)phenyl] 2-chlorobenzoate
CID 856195
[2-(4-Ethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351751
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
[3-(Tetrazol-1-yl)phenyl] 2-phenylacetate
CID 856193
(2-Ethoxyphenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 2567904
2-(4-Methoxyphenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 2568985
2-(4-Methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
CID 4882157

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate (CID 856194) is [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate?
The InChIKey is URPJLLVJNZUCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-11-5-7-12(8-6-11)15(20)21-14-4-2-3-13(9-14)19-10-16-17-18-19/h2-10H,1H3.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate?
[3-(tetrazol-1-yl)phenyl] 4-methylbenzoate has a molecular weight of 280.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).