4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid

C15H11BrN4O2S — CID 91144824

IUPAC4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11BrN4O2S/c16-11-6-7-13(14(21)22)10(8-11)9-23-15-17-18-19-20(15)12-4-2-1-3-5-12/h1-8H,9H2,(H,21,22)
InChIKeyNLIBHHTZFRSBCP-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.42
Rot. Bonds5

About 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid

4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 91144824) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID91144824
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11BrN4O2S/c16-11-6-7-13(14(21)22)10(8-11)9-23-15-17-18-19-20(15)12-4-2-1-3-5-12/h1-8H,9H2,(H,21,22)
InChIKeyNLIBHHTZFRSBCP-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-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
5-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 115622292
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397490
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(3-fluorophenyl)tetrazole
CID 7562922
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 91144824) is 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(Br)cc1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is NLIBHHTZFRSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c16-11-6-7-13(14(21)22)10(8-11)9-23-15-17-18-19-20(15)12-4-2-1-3-5-12/h1-8H,9H2,(H,21,22).
What are the key properties of 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid?
4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]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-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 91144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).