4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid

C15H11ClN4O3 — CID 935274

IUPAC4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid
SMILESCc1cc(Oc2nnnn2-c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O3/c1-9-8-12(6-7-13(9)16)23-15-17-18-19-20(15)11-4-2-10(3-5-11)14(21)22/h2-8H,1H3,(H,21,22)
InChIKeyAUXCVSJUYLCNET-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.11
Rot. Bonds4

About 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid

4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid (PubChem CID 935274) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid
PubChem CID935274
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid
SMILESCc1cc(Oc2nnnn2-c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O3/c1-9-8-12(6-7-13(9)16)23-15-17-18-19-20(15)11-4-2-10(3-5-11)14(21)22/h2-8H,1H3,(H,21,22)
InChIKeyAUXCVSJUYLCNET-UHFFFAOYSA-N
XLogP3.11
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid (CID 935274) is 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid is Cc1cc(Oc2nnnn2-c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid?
The InChIKey is AUXCVSJUYLCNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-9-8-12(6-7-13(9)16)23-15-17-18-19-20(15)11-4-2-10(3-5-11)14(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid?
4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid has a molecular weight of 330.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-methylphenoxy)tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 935274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).