3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

C15H11ClN4O2S — CID 713702

IUPAC3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1
InChIInChI=1S/C15H11ClN4O2S/c16-13-7-2-1-4-11(13)9-23-15-17-18-19-20(15)12-6-3-5-10(8-12)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyJEMZGUAXODUYCV-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.31
Rot. Bonds5

About 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 713702) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID713702
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1
InChIInChI=1S/C15H11ClN4O2S/c16-13-7-2-1-4-11(13)9-23-15-17-18-19-20(15)12-6-3-5-10(8-12)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyJEMZGUAXODUYCV-UHFFFAOYSA-N
XLogP3.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (CID 713702) is 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nnnc2SCc2ccccc2Cl)c1.
What is the InChIKey of 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is JEMZGUAXODUYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-13-7-2-1-4-11(13)9-23-15-17-18-19-20(15)12-6-3-5-10(8-12)14(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 346.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 713702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).