4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

C15H11BrN4O2S — CID 1389211

IUPAC4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCc2ccccc2Br)cc1
InChIInChI=1S/C15H11BrN4O2S/c16-13-4-2-1-3-11(13)9-23-15-17-18-19-20(15)12-7-5-10(6-8-12)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyPRYMABSVHCLHPB-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.42
Rot. Bonds5

About 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 1389211) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID1389211
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCc2ccccc2Br)cc1
InChIInChI=1S/C15H11BrN4O2S/c16-13-4-2-1-3-11(13)9-23-15-17-18-19-20(15)12-7-5-10(6-8-12)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyPRYMABSVHCLHPB-UHFFFAOYSA-N
XLogP3.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 91144824
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163711676
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069056
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 56733859
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397490

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (CID 1389211) is 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCc2ccccc2Br)cc1.
What is the InChIKey of 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is PRYMABSVHCLHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c16-13-4-2-1-3-11(13)9-23-15-17-18-19-20(15)12-7-5-10(6-8-12)14(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 391.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1389211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).