[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate

C16H14N4O2 — CID 4822212

IUPAC[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)Oc2cccc(-n3cnnn3)c2)c1
InChIInChI=1S/C16H14N4O2/c1-11-6-12(2)8-13(7-11)16(21)22-15-5-3-4-14(9-15)20-10-17-18-19-20/h3-10H,1-2H3
InChIKeySGYGFOBPBZVPGZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.50
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate

[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate (PubChem CID 4822212) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
PubChem CID4822212
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)Oc2cccc(-n3cnnn3)c2)c1
InChIInChI=1S/C16H14N4O2/c1-11-6-12(2)8-13(7-11)16(21)22-15-5-3-4-14(9-15)20-10-17-18-19-20/h3-10H,1-2H3
InChIKeySGYGFOBPBZVPGZ-UHFFFAOYSA-N
XLogP2.50
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.50
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

[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
CID 1157241
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
CID 26822199
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[3-(tetrazol-1-yl)phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4822208
N-[2-(3-methylphenoxy)ethyl]-3-(tetrazol-1-yl)benzamide
CID 31916303
[4-(tetrazol-1-yl)phenyl] (2S)-2-(3,5-dimethylphenoxy)propanoate
CID 26822159
methyl 2-methyl-5-[[3-(tetrazol-1-yl)phenoxy]methyl]furan-3-carboxylate
CID 7705728

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate (CID 4822212) is [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)Oc2cccc(-n3cnnn3)c2)c1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate?
The InChIKey is SGYGFOBPBZVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-11-6-12(2)8-13(7-11)16(21)22-15-5-3-4-14(9-15)20-10-17-18-19-20/h3-10H,1-2H3.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate?
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.50, 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] 3,5-dimethylbenzoate is sourced from PubChem (CID 4822212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).