2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

C15H10ClFN4O2S — CID 1017551

IUPAC2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl
InChIInChI=1S/C15H10ClFN4O2S/c16-12-6-5-10(7-11(12)14(22)23)21-15(18-19-20-21)24-8-9-3-1-2-4-13(9)17/h1-7H,8H2,(H,22,23)
InChIKeyWTEBZLOIWUPKDW-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.45
Rot. Bonds5

About 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 1017551) has the molecular formula C15H10ClFN4O2S and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID1017551
Molecular FormulaC15H10ClFN4O2S
Molecular Weight364.79 g/mol
Exact Mass364.02
IUPAC Name2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl
InChIInChI=1S/C15H10ClFN4O2S/c16-12-6-5-10(7-11(12)14(22)23)21-15(18-19-20-21)24-8-9-3-1-2-4-13(9)17/h1-7H,8H2,(H,22,23)
InChIKeyWTEBZLOIWUPKDW-UHFFFAOYSA-N
XLogP3.45
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (CID 1017551) is 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is O=C(O)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is WTEBZLOIWUPKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O2S/c16-12-6-5-10(7-11(12)14(22)23)21-15(18-19-20-21)24-8-9-3-1-2-4-13(9)17/h1-7H,8H2,(H,22,23).
What are the key properties of 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 364.79 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1017551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).