4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

C16H14N4O3S — CID 700550

IUPAC4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-14-8-2-11(3-9-14)10-24-16-17-18-19-20(16)13-6-4-12(5-7-13)15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKJUUEBYKNZHOQU-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.66
Rot. Bonds6

About 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 700550) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID700550
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-14-8-2-11(3-9-14)10-24-16-17-18-19-20(16)13-6-4-12(5-7-13)15(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKJUUEBYKNZHOQU-UHFFFAOYSA-N
XLogP2.66
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (CID 700550) is 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is COc1ccc(CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is KJUUEBYKNZHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-14-8-2-11(3-9-14)10-24-16-17-18-19-20(16)13-6-4-12(5-7-13)15(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 700550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).